Molecule SMILES: COC1C2C(C)C1C2=O
Rotational constants A, B, C (GHz): 2.58523, 1.36244, 1.0421
Dipole moment mu (Debye): 2.885
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1196.9272
Zero-point vibrational energy (Hartree): 0.157928
Internal energy at 0 K (Hartree): -422.973912
Internal energy at 298.15 K (Hartree): -422.965083
Enthalpy at 298.15 K (Hartree): -422.964138
Free energy at 298.15 K (Hartree): -423.007399
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1828.9502815801
Atomization energy at 298.15 K (kcal/mol): -1840.296899318
Atomization enthalpy at 298.15 K (kcal/mol): -1850.965179827
Atomization free energy at 298.15 K (kcal/mol): -1700.4527536141