Molecule SMILES: CC1=CC2OC1(C)C2=O
Rotational constants A, B, C (GHz): 2.29595, 1.69401, 1.44724
Dipole moment mu (Debye): 2.5959
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1007.0345
Zero-point vibrational energy (Hartree): 0.133863
Internal energy at 0 K (Hartree): -421.815056
Internal energy at 298.15 K (Hartree): -421.806574
Enthalpy at 298.15 K (Hartree): -421.80563
Free energy at 298.15 K (Hartree): -421.847966
Heat capacity at 298.15 K (cal/mol K): 31.701
Atomization energy at 0 K (kcal/mol): -1729.6093317901
Atomization energy at 298.15 K (kcal/mol): -1739.396589663
Atomization enthalpy at 298.15 K (kcal/mol): -1748.8795056711
Atomization free energy at 298.15 K (kcal/mol): -1614.120692903