Molecule SMILES: N=C1NCCCN1C=O
Rotational constants A, B, C (GHz): 2.75497, 1.46601, 1.04471
Dipole moment mu (Debye): 6.4183
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1142.6387
Zero-point vibrational energy (Hartree): 0.150376
Internal energy at 0 K (Hartree): -435.300219
Internal energy at 298.15 K (Hartree): -435.29202
Enthalpy at 298.15 K (Hartree): -435.291076
Free energy at 298.15 K (Hartree): -435.333436
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1724.23157966
Atomization energy at 298.15 K (kcal/mol): -1735.083720306
Atomization enthalpy at 298.15 K (kcal/mol): -1745.159632319
Atomization free energy at 298.15 K (kcal/mol): -1601.581808065