Molecule SMILES: O=C1NC2CCC=C2N1
Rotational constants A, B, C (GHz): 4.40388, 1.27334, 1.03228
Dipole moment mu (Debye): 3.0452
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1121.1602
Zero-point vibrational energy (Hartree): 0.140122
Internal energy at 0 K (Hartree): -418.073026
Internal energy at 298.15 K (Hartree): -418.066035
Enthalpy at 298.15 K (Hartree): -418.065091
Free energy at 298.15 K (Hartree): -418.104314
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1730.6127186811
Atomization energy at 298.15 K (kcal/mol): -1741.3349649641
Atomization enthalpy at 298.15 K (kcal/mol): -1750.817880972
Atomization free energy at 298.15 K (kcal/mol): -1613.74607003