Molecule SMILES: CCC(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.27173, 1.85555, 1.10354
Dipole moment mu (Debye): 2.5286
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1097.9873
Zero-point vibrational energy (Hartree): 0.163489
Internal energy at 0 K (Hartree): -365.038906
Internal energy at 298.15 K (Hartree): -365.0299
Enthalpy at 298.15 K (Hartree): -365.028956
Free energy at 298.15 K (Hartree): -365.073246
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1761.3117139791
Atomization energy at 298.15 K (kcal/mol): -1772.546635115
Atomization enthalpy at 298.15 K (kcal/mol): -1783.216170642
Atomization free energy at 298.15 K (kcal/mol): -1635.739005462