Molecule SMILES: O=CC1CC2(CN12)C#C
Rotational constants A, B, C (GHz): 5.07121, 1.00705, 0.95856
Dipole moment mu (Debye): 1.1562
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1216.0201
Zero-point vibrational energy (Hartree): 0.122203
Internal energy at 0 K (Hartree): -400.671184
Internal energy at 298.15 K (Hartree): -400.662798
Enthalpy at 298.15 K (Hartree): -400.661854
Free energy at 298.15 K (Hartree): -400.704644
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1627.400038361
Atomization energy at 298.15 K (kcal/mol): -1636.3589843541
Atomization enthalpy at 298.15 K (kcal/mol): -1645.248904357
Atomization free energy at 298.15 K (kcal/mol): -1518.889927063