Molecule SMILES: CC1CC2=CON=C2C1
Rotational constants A, B, C (GHz): 4.53541, 1.18338, 0.97077
Dipole moment mu (Debye): 3.563
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1201.3372
Zero-point vibrational energy (Hartree): 0.149829
Internal energy at 0 K (Hartree): -401.958693
Internal energy at 298.15 K (Hartree): -401.951292
Enthalpy at 298.15 K (Hartree): -401.950348
Free energy at 298.15 K (Hartree): -401.990562
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1807.471903528
Atomization energy at 298.15 K (kcal/mol): -1818.8260513741
Atomization enthalpy at 298.15 K (kcal/mol): -1828.901963387
Atomization free energy at 298.15 K (kcal/mol): -1684.5924636391