Molecule SMILES: N=C1CCCN1C=O
Rotational constants A, B, C (GHz): 3.6428, 1.89129, 1.29028
Dipole moment mu (Debye): 5.0653
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 916.7054
Zero-point vibrational energy (Hartree): 0.132909
Internal energy at 0 K (Hartree): -379.971871
Internal energy at 298.15 K (Hartree): -379.964704
Enthalpy at 298.15 K (Hartree): -379.96376
Free energy at 298.15 K (Hartree): -380.003433
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1570.985096734
Atomization energy at 298.15 K (kcal/mol): -1580.70772118
Atomization enthalpy at 298.15 K (kcal/mol): -1589.598268692
Atomization free energy at 298.15 K (kcal/mol): -1463.417503954