Molecule SMILES: CC1CC1C(=O)CC#C
Rotational constants A, B, C (GHz): 2.49436, 1.09994, 0.96679
Dipole moment mu (Debye): 2.2318
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1326.616
Zero-point vibrational energy (Hartree): 0.156452
Internal energy at 0 K (Hartree): -385.868104
Internal energy at 298.15 K (Hartree): -385.858338
Enthalpy at 298.15 K (Hartree): -385.857394
Free energy at 298.15 K (Hartree): -385.903676
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -1899.2306620711
Atomization energy at 298.15 K (kcal/mol): -1909.9899313851
Atomization enthalpy at 298.15 K (kcal/mol): -1920.658839403
Atomization free energy at 298.15 K (kcal/mol): -1772.2975140421