Molecule SMILES: C1C2NC1C21CN=CO1
Rotational constants A, B, C (GHz): 4.05253, 1.48311, 1.24615
Dipole moment mu (Debye): 0.4238
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 992.6533
Zero-point vibrational energy (Hartree): 0.138836
Internal energy at 0 K (Hartree): -417.944682
Internal energy at 298.15 K (Hartree): -417.937984
Enthalpy at 298.15 K (Hartree): -417.93704
Free energy at 298.15 K (Hartree): -417.975962
Heat capacity at 298.15 K (cal/mol K): 26.71
Atomization energy at 0 K (kcal/mol): -1650.075703585
Atomization energy at 298.15 K (kcal/mol): -1660.981810005
Atomization enthalpy at 298.15 K (kcal/mol): -1670.464726013
Atomization free energy at 298.15 K (kcal/mol): -1533.204034862