Molecule SMILES: CNC(=O)C1CCC=C1
Rotational constants A, B, C (GHz): 4.15101, 0.93646, 0.85986
Dipole moment mu (Debye): 3.2651
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1422.6449
Zero-point vibrational energy (Hartree): 0.171784
Internal energy at 0 K (Hartree): -403.19647
Internal energy at 298.15 K (Hartree): -403.187108
Enthalpy at 298.15 K (Hartree): -403.186164
Free energy at 298.15 K (Hartree): -403.231873
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1956.336491107
Atomization energy at 298.15 K (kcal/mol): -1968.237199292
Atomization enthalpy at 298.15 K (kcal/mol): -1979.499103315
Atomization free energy at 298.15 K (kcal/mol): -1822.303706252