Molecule SMILES: CCCC1CN1C(N)=O
Rotational constants A, B, C (GHz): 2.706, 1.0357, 0.82177
Dipole moment mu (Debye): 3.1807
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1467.5063
Zero-point vibrational energy (Hartree): 0.182197
Internal energy at 0 K (Hartree): -420.429247
Internal energy at 298.15 K (Hartree): -420.419274
Enthalpy at 298.15 K (Hartree): -420.41833
Free energy at 298.15 K (Hartree): -420.464599
Heat capacity at 298.15 K (cal/mol K): 36.589
Atomization energy at 0 K (kcal/mol): -1953.459362342
Atomization energy at 298.15 K (kcal/mol): -1965.864587763
Atomization enthalpy at 298.15 K (kcal/mol): -1977.7194877911
Atomization free energy at 298.15 K (kcal/mol): -1812.4009867231