Molecule SMILES: NC1=CON=C1C1CO1
Rotational constants A, B, C (GHz): 3.20146, 1.41263, 1.04935
Dipole moment mu (Debye): 3.1915
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1085.6766
Zero-point vibrational energy (Hartree): 0.113415
Internal energy at 0 K (Hartree): -453.903099
Internal energy at 298.15 K (Hartree): -453.895411
Enthalpy at 298.15 K (Hartree): -453.894467
Free energy at 298.15 K (Hartree): -453.935713
Heat capacity at 298.15 K (cal/mol K): 28.783
Atomization energy at 0 K (kcal/mol): -1487.648763989
Atomization energy at 298.15 K (kcal/mol): -1496.155903502
Atomization enthalpy at 298.15 K (kcal/mol): -1504.4528275
Atomization free energy at 298.15 K (kcal/mol): -1384.729130372