Molecule SMILES: N=C1NC(=CO1)C1CC1
Rotational constants A, B, C (GHz): 4.21159, 1.0568, 0.90554
Dipole moment mu (Debye): 3.9082
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1279.5155
Zero-point vibrational energy (Hartree): 0.136913
Internal energy at 0 K (Hartree): -418.018357
Internal energy at 298.15 K (Hartree): -418.010153
Enthalpy at 298.15 K (Hartree): -418.009209
Free energy at 298.15 K (Hartree): -418.051686
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1696.30742916
Atomization energy at 298.15 K (kcal/mol): -1706.268507026
Atomization enthalpy at 298.15 K (kcal/mol): -1715.751423034
Atomization free energy at 298.15 K (kcal/mol): -1580.721526378