Molecule SMILES: O=CC12CC1N=CN2
Rotational constants A, B, C (GHz): 4.18328, 1.93215, 1.55134
Dipole moment mu (Debye): 1.2084
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 799.7333
Zero-point vibrational energy (Hartree): 0.108386
Internal energy at 0 K (Hartree): -378.728373
Internal energy at 298.15 K (Hartree): -378.721868
Enthalpy at 298.15 K (Hartree): -378.720924
Free energy at 298.15 K (Hartree): -378.758914
Heat capacity at 298.15 K (cal/mol K): 24.864
Atomization energy at 0 K (kcal/mol): -1418.530530166
Atomization energy at 298.15 K (kcal/mol): -1426.891460082
Atomization enthalpy at 298.15 K (kcal/mol): -1434.596015584
Atomization free energy at 298.15 K (kcal/mol): -1323.6932124691