Molecule SMILES: CN=c1onno1
Rotational constants A, B, C (GHz): 8.46181, 2.12971, 1.71958
Dipole moment mu (Debye): 1.6238
Isotropic polarizability alpha (Bohr^3): 47.01
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 666.1611
Zero-point vibrational energy (Hartree): 0.065178
Internal energy at 0 K (Hartree): -392.552088
Internal energy at 298.15 K (Hartree): -392.545902
Enthalpy at 298.15 K (Hartree): -392.544958
Free energy at 298.15 K (Hartree): -392.582691
Heat capacity at 298.15 K (cal/mol K): 20.498
Atomization energy at 0 K (kcal/mol): -926.820752856
Atomization energy at 298.15 K (kcal/mol): -931.82576464
Atomization enthalpy at 298.15 K (kcal/mol): -937.158963631
Atomization free energy at 298.15 K (kcal/mol): -860.641771189