Molecule SMILES: CC(O)C1CC1CC#C
Rotational constants A, B, C (GHz): 3.67781, 0.80745, 0.71467
Dipole moment mu (Debye): 1.9094
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1619.9424
Zero-point vibrational energy (Hartree): 0.179646
Internal energy at 0 K (Hartree): -387.043057
Internal energy at 298.15 K (Hartree): -387.032645
Enthalpy at 298.15 K (Hartree): -387.031701
Free energy at 298.15 K (Hartree): -387.078873
Heat capacity at 298.15 K (cal/mol K): 38.397
Atomization energy at 0 K (kcal/mol): -2008.672624234
Atomization energy at 298.15 K (kcal/mol): -2020.803628222
Atomization enthalpy at 298.15 K (kcal/mol): -2032.65852825
Atomization free energy at 298.15 K (kcal/mol): -1868.521626629