Molecule SMILES: CN=COc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.74507, 0.77975, 0.70198
Dipole moment mu (Debye): 4.4493
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1560.8597
Zero-point vibrational energy (Hartree): 0.124954
Internal energy at 0 K (Hartree): -434.095227
Internal energy at 298.15 K (Hartree): -434.086753
Enthalpy at 298.15 K (Hartree): -434.085808
Free energy at 298.15 K (Hartree): -434.130463
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1595.9398746461
Atomization energy at 298.15 K (kcal/mol): -1604.842344829
Atomization enthalpy at 298.15 K (kcal/mol): -1613.731637323
Atomization free energy at 298.15 K (kcal/mol): -1487.928005494