Molecule SMILES: O=CC12CC1(CN2)C#C
Rotational constants A, B, C (GHz): 2.49305, 1.39016, 1.1122
Dipole moment mu (Debye): 3.7732
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1120.7117
Zero-point vibrational energy (Hartree): 0.122684
Internal energy at 0 K (Hartree): -400.678917
Internal energy at 298.15 K (Hartree): -400.670578
Enthalpy at 298.15 K (Hartree): -400.669633
Free energy at 298.15 K (Hartree): -400.711923
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1632.2525654581
Atomization energy at 298.15 K (kcal/mol): -1641.241004374
Atomization enthalpy at 298.15 K (kcal/mol): -1650.130296868
Atomization free energy at 298.15 K (kcal/mol): -1523.457565074