Molecule SMILES: OC1C=CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.34076, 1.52819, 1.25301
Dipole moment mu (Debye): 0.9317
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1066.367
Zero-point vibrational energy (Hartree): 0.134475
Internal energy at 0 K (Hartree): -421.794142
Internal energy at 298.15 K (Hartree): -421.785369
Enthalpy at 298.15 K (Hartree): -421.784425
Free energy at 298.15 K (Hartree): -421.827472
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1716.4856085641
Atomization energy at 298.15 K (kcal/mol): -1726.0902613181
Atomization enthalpy at 298.15 K (kcal/mol): -1735.573177326
Atomization free energy at 298.15 K (kcal/mol): -1601.260523457