Molecule SMILES: COC1CC(C)C1C=O
Rotational constants A, B, C (GHz): 2.17427, 1.26782, 0.89047
Dipole moment mu (Debye): 3.9459
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1369.4094
Zero-point vibrational energy (Hartree): 0.180195
Internal energy at 0 K (Hartree): -424.215546
Internal energy at 298.15 K (Hartree): -424.205537
Enthalpy at 298.15 K (Hartree): -424.204593
Free energy at 298.15 K (Hartree): -424.251128
Heat capacity at 298.15 K (cal/mol K): 35.799
Atomization energy at 0 K (kcal/mol): -1980.2351713721
Atomization energy at 298.15 K (kcal/mol): -1992.618433978
Atomization enthalpy at 298.15 K (kcal/mol): -2004.473334006
Atomization free energy at 298.15 K (kcal/mol): -1839.6813129891