Molecule SMILES: CCC1=CNC(=O)C1C
Rotational constants A, B, C (GHz): 2.85028, 1.17706, 0.94805
Dipole moment mu (Debye): 3.3084
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1303.5756
Zero-point vibrational energy (Hartree): 0.170717
Internal energy at 0 K (Hartree): -403.208915
Internal energy at 298.15 K (Hartree): -403.199439
Enthalpy at 298.15 K (Hartree): -403.198495
Free energy at 298.15 K (Hartree): -403.243389
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1964.145840612
Atomization energy at 298.15 K (kcal/mol): -1975.975012771
Atomization enthalpy at 298.15 K (kcal/mol): -1987.236916794
Atomization free energy at 298.15 K (kcal/mol): -1829.530099896