Molecule SMILES: CCC1(C)COC1C=O
Rotational constants A, B, C (GHz): 2.29444, 1.27554, 1.06998
Dipole moment mu (Debye): 3.8179
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1253.7845
Zero-point vibrational energy (Hartree): 0.179801
Internal energy at 0 K (Hartree): -424.217182
Internal energy at 298.15 K (Hartree): -424.207191
Enthalpy at 298.15 K (Hartree): -424.206246
Free energy at 298.15 K (Hartree): -424.252625
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -1981.2617760961
Atomization energy at 298.15 K (kcal/mol): -1993.6563338641
Atomization enthalpy at 298.15 K (kcal/mol): -2005.5106063831
Atomization free energy at 298.15 K (kcal/mol): -1840.6206939621