Molecule SMILES: N=C1NC2CC2C1=O
Rotational constants A, B, C (GHz): 3.32966, 2.34069, 1.54858
Dipole moment mu (Debye): 5.7706
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 794.8327
Zero-point vibrational energy (Hartree): 0.109093
Internal energy at 0 K (Hartree): -378.73099
Internal energy at 298.15 K (Hartree): -378.724558
Enthalpy at 298.15 K (Hartree): -378.723614
Free energy at 298.15 K (Hartree): -378.761516
Heat capacity at 298.15 K (cal/mol K): 25.013
Atomization energy at 0 K (kcal/mol): -1420.172721219
Atomization energy at 298.15 K (kcal/mol): -1428.579459292
Atomization enthalpy at 298.15 K (kcal/mol): -1436.284014794
Atomization free energy at 298.15 K (kcal/mol): -1325.325990887