Molecule SMILES: OC12CC(C=C1)C21CN1
Rotational constants A, B, C (GHz): 2.4263, 1.90924, 1.54935
Dipole moment mu (Debye): 2.1121
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 939.2255
Zero-point vibrational energy (Hartree): 0.14813
Internal energy at 0 K (Hartree): -401.87862
Internal energy at 298.15 K (Hartree): -401.871068
Enthalpy at 298.15 K (Hartree): -401.870124
Free energy at 298.15 K (Hartree): -401.910041
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1757.2253753711
Atomization energy at 298.15 K (kcal/mol): -1768.4847693581
Atomization enthalpy at 298.15 K (kcal/mol): -1778.560681371
Atomization free energy at 298.15 K (kcal/mol): -1634.0648114501