Molecule SMILES: CC1=CC2(C)OC1C2=O
Rotational constants A, B, C (GHz): 2.63982, 1.52647, 1.26075
Dipole moment mu (Debye): 2.4941
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1071.1467
Zero-point vibrational energy (Hartree): 0.133781
Internal energy at 0 K (Hartree): -421.815323
Internal energy at 298.15 K (Hartree): -421.806797
Enthalpy at 298.15 K (Hartree): -421.805853
Free energy at 298.15 K (Hartree): -421.848336
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1729.776876693
Atomization energy at 298.15 K (kcal/mol): -1739.5365241701
Atomization enthalpy at 298.15 K (kcal/mol): -1749.0194401781
Atomization free energy at 298.15 K (kcal/mol): -1614.3528712331