Molecule SMILES: CCC1CC1(O)CC=O
Rotational constants A, B, C (GHz): 4.17025, 0.75235, 0.7062
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1659.6992
Zero-point vibrational energy (Hartree): 0.1789
Internal energy at 0 K (Hartree): -424.223017
Internal energy at 298.15 K (Hartree): -424.212466
Enthalpy at 298.15 K (Hartree): -424.211521
Free energy at 298.15 K (Hartree): -424.259448
Heat capacity at 298.15 K (cal/mol K): 37.692
Atomization energy at 0 K (kcal/mol): -1984.9232911111
Atomization energy at 298.15 K (kcal/mol): -1996.9664438391
Atomization enthalpy at 298.15 K (kcal/mol): -2008.820716358
Atomization free energy at 298.15 K (kcal/mol): -1844.9021878691