Molecule SMILES: CCC(O)CN1CC1C
Rotational constants A, B, C (GHz): 3.29067, 0.76396, 0.69393
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1761.6361
Zero-point vibrational energy (Hartree): 0.215212
Internal energy at 0 K (Hartree): -405.521456
Internal energy at 298.15 K (Hartree): -405.510511
Enthalpy at 298.15 K (Hartree): -405.509566
Free energy at 298.15 K (Hartree): -405.558002
Heat capacity at 298.15 K (cal/mol K): 39.966
Atomization energy at 0 K (kcal/mol): -2159.5828911531
Atomization energy at 298.15 K (kcal/mol): -2174.044463567
Atomization enthalpy at 298.15 K (kcal/mol): -2187.677724101
Atomization free energy at 298.15 K (kcal/mol): -1999.525425541