Molecule SMILES: C1NC1C1CN=CO1
Rotational constants A, B, C (GHz): 4.44204, 1.6263, 1.50792
Dipole moment mu (Debye): 2.6969
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 871.2858
Zero-point vibrational energy (Hartree): 0.133172
Internal energy at 0 K (Hartree): -379.901394
Internal energy at 298.15 K (Hartree): -379.894541
Enthalpy at 298.15 K (Hartree): -379.893597
Free energy at 298.15 K (Hartree): -379.933059
Heat capacity at 298.15 K (cal/mol K): 25.304
Atomization energy at 0 K (kcal/mol): -1526.760144941
Atomization energy at 298.15 K (kcal/mol): -1536.679807213
Atomization enthalpy at 298.15 K (kcal/mol): -1545.570354725
Atomization free energy at 298.15 K (kcal/mol): -1419.257185588