Molecule SMILES: CC1CC(CO)C1C#C
Rotational constants A, B, C (GHz): 2.28055, 1.2191, 0.90258
Dipole moment mu (Debye): 0.6999
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1356.4509
Zero-point vibrational energy (Hartree): 0.180502
Internal energy at 0 K (Hartree): -387.04458
Internal energy at 298.15 K (Hartree): -387.034489
Enthalpy at 298.15 K (Hartree): -387.033544
Free energy at 298.15 K (Hartree): -387.079665
Heat capacity at 298.15 K (cal/mol K): 37.393
Atomization energy at 0 K (kcal/mol): -2009.628320441
Atomization energy at 298.15 K (kcal/mol): -2021.9607548181
Atomization enthalpy at 298.15 K (kcal/mol): -2033.815027337
Atomization free energy at 298.15 K (kcal/mol): -1869.018613757