Molecule SMILES: O=CC(CC1CO1)C#C
Rotational constants A, B, C (GHz): 2.45314, 1.04473, 0.80078
Dipole moment mu (Debye): 3.1748
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1411.1886
Zero-point vibrational energy (Hartree): 0.132237
Internal energy at 0 K (Hartree): -421.770599
Internal energy at 298.15 K (Hartree): -421.76099
Enthalpy at 298.15 K (Hartree): -421.760046
Free energy at 298.15 K (Hartree): -421.806575
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1701.7121641771
Atomization energy at 298.15 K (kcal/mol): -1710.792219407
Atomization enthalpy at 298.15 K (kcal/mol): -1720.275135415
Atomization free energy at 298.15 K (kcal/mol): -1588.147467884