Molecule SMILES: ON=C1C2CCC1N2
Rotational constants A, B, C (GHz): 4.24334, 1.60547, 1.55448
Dipole moment mu (Debye): 0.1657
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 875.3666
Zero-point vibrational energy (Hartree): 0.132802
Internal energy at 0 K (Hartree): -379.842434
Internal energy at 298.15 K (Hartree): -379.835706
Enthalpy at 298.15 K (Hartree): -379.834762
Free energy at 298.15 K (Hartree): -379.873241
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1489.7622143011
Atomization energy at 298.15 K (kcal/mol): -1499.7603151981
Atomization enthalpy at 298.15 K (kcal/mol): -1508.65086271
Atomization free energy at 298.15 K (kcal/mol): -1381.720852226