Molecule SMILES: COC1(C)CC(C)C1=O
Rotational constants A, B, C (GHz): 2.56164, 1.2354, 1.09583
Dipole moment mu (Debye): 2.0105
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1257.3392
Zero-point vibrational energy (Hartree): 0.179145
Internal energy at 0 K (Hartree): -424.2312
Internal energy at 298.15 K (Hartree): -424.220813
Enthalpy at 298.15 K (Hartree): -424.219869
Free energy at 298.15 K (Hartree): -424.266578
Heat capacity at 298.15 K (cal/mol K): 37.393
Atomization energy at 0 K (kcal/mol): -1990.0581972581
Atomization energy at 298.15 K (kcal/mol): -2002.2042614621
Atomization enthalpy at 298.15 K (kcal/mol): -2014.05916149
Atomization free energy at 298.15 K (kcal/mol): -1849.3763270391