Molecule SMILES: CC1(CC1)C(O)CC#C
Rotational constants A, B, C (GHz): 3.18239, 0.91313, 0.88487
Dipole moment mu (Debye): 1.7871
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1438.4342
Zero-point vibrational energy (Hartree): 0.179216
Internal energy at 0 K (Hartree): -387.043151
Internal energy at 298.15 K (Hartree): -387.032719
Enthalpy at 298.15 K (Hartree): -387.031774
Free energy at 298.15 K (Hartree): -387.078575
Heat capacity at 298.15 K (cal/mol K): 38.836
Atomization energy at 0 K (kcal/mol): -2008.7316100801
Atomization energy at 298.15 K (kcal/mol): -2020.8500638881
Atomization enthalpy at 298.15 K (kcal/mol): -2032.704336407
Atomization free energy at 298.15 K (kcal/mol): -1868.3346289471