Molecule SMILES: CC1NCC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.92689, 1.27278, 0.96141
Dipole moment mu (Debye): 3.3511
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1253.1122
Zero-point vibrational energy (Hartree): 0.171592
Internal energy at 0 K (Hartree): -403.159309
Internal energy at 298.15 K (Hartree): -403.150514
Enthalpy at 298.15 K (Hartree): -403.14957
Free energy at 298.15 K (Hartree): -403.19326
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1933.017629158
Atomization energy at 298.15 K (kcal/mol): -1945.274134946
Atomization enthalpy at 298.15 K (kcal/mol): -1956.536038969
Atomization free energy at 298.15 K (kcal/mol): -1798.073701235