Molecule SMILES: O=CC1C=CCC2CN12
Rotational constants A, B, C (GHz): 3.15063, 1.40184, 1.09315
Dipole moment mu (Debye): 2.6812
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1109.3941
Zero-point vibrational energy (Hartree): 0.148154
Internal energy at 0 K (Hartree): -401.935445
Internal energy at 298.15 K (Hartree): -401.927633
Enthalpy at 298.15 K (Hartree): -401.926688
Free energy at 298.15 K (Hartree): -401.968107
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1792.8835742961
Atomization energy at 298.15 K (kcal/mol): -1803.9798159431
Atomization enthalpy at 298.15 K (kcal/mol): -1814.055100447
Atomization free energy at 298.15 K (kcal/mol): -1670.501749044