Molecule SMILES: CC1C(C)C1(CO)C=O
Rotational constants A, B, C (GHz): 2.13753, 1.26747, 1.11014
Dipole moment mu (Debye): 3.4417
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1251.8462
Zero-point vibrational energy (Hartree): 0.180367
Internal energy at 0 K (Hartree): -424.230017
Internal energy at 298.15 K (Hartree): -424.219726
Enthalpy at 298.15 K (Hartree): -424.218781
Free energy at 298.15 K (Hartree): -424.265148
Heat capacity at 298.15 K (cal/mol K): 37.376
Atomization energy at 0 K (kcal/mol): -1989.315854111
Atomization energy at 298.15 K (kcal/mol): -2001.5221591791
Atomization enthalpy at 298.15 K (kcal/mol): -2013.376431698
Atomization free energy at 298.15 K (kcal/mol): -1848.4789891691