Molecule SMILES: CCC12C(O)C1C1CC21
Rotational constants A, B, C (GHz): 2.37132, 1.43972, 1.20915
Dipole moment mu (Debye): 1.362
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1164.9578
Zero-point vibrational energy (Hartree): 0.181702
Internal energy at 0 K (Hartree): -387.013566
Internal energy at 298.15 K (Hartree): -387.004673
Enthalpy at 298.15 K (Hartree): -387.003729
Free energy at 298.15 K (Hartree): -387.046844
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -1990.1667563151
Atomization energy at 298.15 K (kcal/mol): -2003.2509464741
Atomization enthalpy at 298.15 K (kcal/mol): -2015.105846502
Atomization free energy at 298.15 K (kcal/mol): -1848.4231408681