Molecule SMILES: CC1C(C)C1COC=O
Rotational constants A, B, C (GHz): 3.08686, 0.86264, 0.78273
Dipole moment mu (Debye): 4.3605
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1532.5568
Zero-point vibrational energy (Hartree): 0.180491
Internal energy at 0 K (Hartree): -424.237584
Internal energy at 298.15 K (Hartree): -424.227252
Enthalpy at 298.15 K (Hartree): -424.226308
Free energy at 298.15 K (Hartree): -424.274345
Heat capacity at 298.15 K (cal/mol K): 36.3
Atomization energy at 0 K (kcal/mol): -1994.0642147141
Atomization energy at 298.15 K (kcal/mol): -2006.2447919131
Atomization enthalpy at 298.15 K (kcal/mol): -2018.0996919411
Atomization free energy at 298.15 K (kcal/mol): -1854.2501894421