Molecule SMILES: CCCN1CC(=O)C1C
Rotational constants A, B, C (GHz): 3.46818, 0.81894, 0.70147
Dipole moment mu (Debye): 2.6523
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1671.0839
Zero-point vibrational energy (Hartree): 0.19164
Internal energy at 0 K (Hartree): -404.351003
Internal energy at 298.15 K (Hartree): -404.340723
Enthalpy at 298.15 K (Hartree): -404.339779
Free energy at 298.15 K (Hartree): -404.386859
Heat capacity at 298.15 K (cal/mol K): 36.947
Atomization energy at 0 K (kcal/mol): -2052.96471949
Atomization energy at 298.15 K (kcal/mol): -2066.0664799011
Atomization enthalpy at 298.15 K (kcal/mol): -2078.514375934
Atomization free energy at 298.15 K (kcal/mol): -1905.8452344401