Molecule SMILES: COC1CCC(C)C1=O
Rotational constants A, B, C (GHz): 2.29728, 1.41865, 1.0893
Dipole moment mu (Debye): 1.761
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1223.9216
Zero-point vibrational energy (Hartree): 0.181736
Internal energy at 0 K (Hartree): -424.253483
Internal energy at 298.15 K (Hartree): -424.243959
Enthalpy at 298.15 K (Hartree): -424.243015
Free energy at 298.15 K (Hartree): -424.288093
Heat capacity at 298.15 K (cal/mol K): 35.003
Atomization energy at 0 K (kcal/mol): -2004.0409803051
Atomization energy at 298.15 K (kcal/mol): -2016.7285847761
Atomization enthalpy at 298.15 K (kcal/mol): -2028.583484804
Atomization free energy at 298.15 K (kcal/mol): -1862.8771831741