Molecule SMILES: OC1=C2C3CC3N2C=C1
Rotational constants A, B, C (GHz): 3.25294, 1.6474, 1.23114
Dipole moment mu (Debye): 1.3773
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 992.5601
Zero-point vibrational energy (Hartree): 0.126037
Internal energy at 0 K (Hartree): -400.707159
Internal energy at 298.15 K (Hartree): -400.700187
Enthalpy at 298.15 K (Hartree): -400.699243
Free energy at 298.15 K (Hartree): -400.738319
Heat capacity at 298.15 K (cal/mol K): 28.062
Atomization energy at 0 K (kcal/mol): -1649.9746746361
Atomization energy at 298.15 K (kcal/mol): -1659.8209183551
Atomization enthalpy at 298.15 K (kcal/mol): -1668.710838358
Atomization free energy at 298.15 K (kcal/mol): -1540.021292638