Molecule SMILES: CC1(CO)CC1CC#C
Rotational constants A, B, C (GHz): 4.29535, 0.75239, 0.7074
Dipole moment mu (Debye): 1.5943
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1635.2473
Zero-point vibrational energy (Hartree): 0.17944
Internal energy at 0 K (Hartree): -387.040213
Internal energy at 298.15 K (Hartree): -387.029659
Enthalpy at 298.15 K (Hartree): -387.028715
Free energy at 298.15 K (Hartree): -387.075983
Heat capacity at 298.15 K (cal/mol K): 38.686
Atomization energy at 0 K (kcal/mol): -2006.887988638
Atomization energy at 298.15 K (kcal/mol): -2018.929886348
Atomization enthalpy at 298.15 K (kcal/mol): -2030.784786376
Atomization free energy at 298.15 K (kcal/mol): -1866.708125619