Molecule SMILES: CC1CCC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.42593, 1.46125, 1.15419
Dipole moment mu (Debye): 1.7346
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1174.2762
Zero-point vibrational energy (Hartree): 0.181176
Internal energy at 0 K (Hartree): -424.271798
Internal energy at 298.15 K (Hartree): -424.262212
Enthalpy at 298.15 K (Hartree): -424.261268
Free energy at 298.15 K (Hartree): -424.305951
Heat capacity at 298.15 K (cal/mol K): 36.456
Atomization energy at 0 K (kcal/mol): -2015.5338076401
Atomization energy at 298.15 K (kcal/mol): -2028.1825065531
Atomization enthalpy at 298.15 K (kcal/mol): -2040.037406581
Atomization free energy at 298.15 K (kcal/mol): -1874.0832388961