Molecule SMILES: CC1NCC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.68568, 1.34551, 0.94252
Dipole moment mu (Debye): 4.3839
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1263.5924
Zero-point vibrational energy (Hartree): 0.171259
Internal energy at 0 K (Hartree): -403.182123
Internal energy at 298.15 K (Hartree): -403.173225
Enthalpy at 298.15 K (Hartree): -403.172281
Free energy at 298.15 K (Hartree): -403.21553
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1947.333619484
Atomization energy at 298.15 K (kcal/mol): -1959.525491845
Atomization enthalpy at 298.15 K (kcal/mol): -1970.787395868
Atomization free energy at 298.15 K (kcal/mol): -1812.048326665