Molecule SMILES: CCC1(CCC=O)CO1
Rotational constants A, B, C (GHz): 3.43594, 0.75557, 0.67417
Dipole moment mu (Debye): 2.8972
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1697.1446
Zero-point vibrational energy (Hartree): 0.179518
Internal energy at 0 K (Hartree): -424.221238
Internal energy at 298.15 K (Hartree): -424.21095
Enthalpy at 298.15 K (Hartree): -424.210005
Free energy at 298.15 K (Hartree): -424.25795
Heat capacity at 298.15 K (cal/mol K): 36.28
Atomization energy at 0 K (kcal/mol): -1983.8069526001
Atomization energy at 298.15 K (kcal/mol): -1996.0151401951
Atomization enthalpy at 298.15 K (kcal/mol): -2007.8694127141
Atomization free energy at 298.15 K (kcal/mol): -1843.9621793871