Molecule SMILES: c1c(cncn1)CO
Rotational constants A, B, C (GHz): 5.20543, 1.53956, 1.20698
Dipole moment mu (Debye): 3.7612
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 936.2157
Zero-point vibrational energy (Hartree): 0.109437
Internal energy at 0 K (Hartree): -378.762541
Internal energy at 298.15 K (Hartree): -378.755592
Enthalpy at 298.15 K (Hartree): -378.754648
Free energy at 298.15 K (Hartree): -378.794613
Heat capacity at 298.15 K (cal/mol K): 24.741
Atomization energy at 0 K (kcal/mol): -1439.971257678
Atomization energy at 298.15 K (kcal/mol): -1448.053573598
Atomization enthalpy at 298.15 K (kcal/mol): -1455.7581291
Atomization free energy at 298.15 K (kcal/mol): -1346.0946562601