Molecule SMILES: CC1CC2=C(O)N=CN12
Rotational constants A, B, C (GHz): 3.72977, 1.2775, 1.01458
Dipole moment mu (Debye): 3.3326
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1162.5968
Zero-point vibrational energy (Hartree): 0.137662
Internal energy at 0 K (Hartree): -418.015918
Internal energy at 298.15 K (Hartree): -418.008051
Enthalpy at 298.15 K (Hartree): -418.007107
Free energy at 298.15 K (Hartree): -418.048466
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1694.7769347091
Atomization energy at 298.15 K (kcal/mol): -1704.9494831081
Atomization enthalpy at 298.15 K (kcal/mol): -1714.4323991161
Atomization free energy at 298.15 K (kcal/mol): -1578.7009473981