Molecule SMILES: CN=COc1[nH]ccn1
Rotational constants A, B, C (GHz): 6.82944, 0.78664, 0.70848
Dipole moment mu (Debye): 1.8213
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1553.5923
Zero-point vibrational energy (Hartree): 0.124917
Internal energy at 0 K (Hartree): -434.098404
Internal energy at 298.15 K (Hartree): -434.089937
Enthalpy at 298.15 K (Hartree): -434.088993
Free energy at 298.15 K (Hartree): -434.132667
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1597.933470739
Atomization energy at 298.15 K (kcal/mol): -1606.840333485
Atomization enthalpy at 298.15 K (kcal/mol): -1615.730253488
Atomization free energy at 298.15 K (kcal/mol): -1489.31103533