Molecule SMILES: O=CC1CCC(C1)C#C
Rotational constants A, B, C (GHz): 4.3251, 0.84369, 0.74418
Dipole moment mu (Debye): 2.3716
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1491.3082
Zero-point vibrational energy (Hartree): 0.158559
Internal energy at 0 K (Hartree): -385.882836
Internal energy at 298.15 K (Hartree): -385.873805
Enthalpy at 298.15 K (Hartree): -385.872861
Free energy at 298.15 K (Hartree): -385.917884
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1908.475124659
Atomization energy at 298.15 K (kcal/mol): -1919.6956130881
Atomization enthalpy at 298.15 K (kcal/mol): -1930.364521106
Atomization free energy at 298.15 K (kcal/mol): -1781.213161914