Molecule SMILES: CC1C(O)C2CC12CO
Rotational constants A, B, C (GHz): 2.83902, 1.20946, 1.01275
Dipole moment mu (Debye): 1.8035
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1244.0058
Zero-point vibrational energy (Hartree): 0.18153
Internal energy at 0 K (Hartree): -424.192567
Internal energy at 298.15 K (Hartree): -424.182899
Enthalpy at 298.15 K (Hartree): -424.181955
Free energy at 298.15 K (Hartree): -424.226862
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -1965.8156420611
Atomization energy at 298.15 K (kcal/mol): -1978.4128852361
Atomization enthalpy at 298.15 K (kcal/mol): -1990.267785264
Atomization free energy at 298.15 K (kcal/mol): -1824.454179595