Molecule SMILES: CN=COc1cn[nH]n1
Rotational constants A, B, C (GHz): 6.9697, 0.77619, 0.70408
Dipole moment mu (Debye): 2.3967
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1538.1587
Zero-point vibrational energy (Hartree): 0.113437
Internal energy at 0 K (Hartree): -450.116875
Internal energy at 298.15 K (Hartree): -450.108585
Enthalpy at 298.15 K (Hartree): -450.107641
Free energy at 298.15 K (Hartree): -450.151175
Heat capacity at 298.15 K (cal/mol K): 28.732
Atomization energy at 0 K (kcal/mol): -1460.920018134
Atomization energy at 298.15 K (kcal/mol): -1469.04876972
Atomization enthalpy at 298.15 K (kcal/mol): -1477.345693718
Atomization free energy at 298.15 K (kcal/mol): -1358.698174525