Molecule SMILES: CC1CC(OC1C)C=O
Rotational constants A, B, C (GHz): 2.90843, 1.15401, 0.9504
Dipole moment mu (Debye): 2.1586
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1306.001
Zero-point vibrational energy (Hartree): 0.181174
Internal energy at 0 K (Hartree): -424.251062
Internal energy at 298.15 K (Hartree): -424.241544
Enthalpy at 298.15 K (Hartree): -424.2406
Free energy at 298.15 K (Hartree): -424.286115
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -2002.5217810161
Atomization energy at 298.15 K (kcal/mol): -2015.213150541
Atomization enthalpy at 298.15 K (kcal/mol): -2027.068050569
Atomization free energy at 298.15 K (kcal/mol): -1861.635970372