Molecule SMILES: CC12C(CO)C3C1OC23
Rotational constants A, B, C (GHz): 3.19699, 1.33893, 1.10699
Dipole moment mu (Debye): 2.5395
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1127.9299
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -422.927054
Internal energy at 298.15 K (Hartree): -422.918648
Enthalpy at 298.15 K (Hartree): -422.917704
Free energy at 298.15 K (Hartree): -422.959977
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1799.5464648581
Atomization energy at 298.15 K (kcal/mol): -1811.1585189031
Atomization enthalpy at 298.15 K (kcal/mol): -1821.8274269211
Atomization free energy at 298.15 K (kcal/mol): -1670.695021816