Molecule SMILES: O=CC1CC2OC12C#C
Rotational constants A, B, C (GHz): 2.35725, 1.42151, 1.03554
Dipole moment mu (Debye): 3.1262
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1141.3381
Zero-point vibrational energy (Hartree): 0.109732
Internal energy at 0 K (Hartree): -420.555604
Internal energy at 298.15 K (Hartree): -420.547342
Enthalpy at 298.15 K (Hartree): -420.546398
Free energy at 298.15 K (Hartree): -420.588968
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1567.1434866361
Atomization energy at 298.15 K (kcal/mol): -1575.2916910011
Atomization enthalpy at 298.15 K (kcal/mol): -1583.588614999
Atomization free energy at 298.15 K (kcal/mol): -1465.3106986071