Molecule SMILES: O=CC1OCC1CC#C
Rotational constants A, B, C (GHz): 2.68261, 1.12144, 0.84015
Dipole moment mu (Debye): 1.8208
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1326.3244
Zero-point vibrational energy (Hartree): 0.132897
Internal energy at 0 K (Hartree): -421.773622
Internal energy at 298.15 K (Hartree): -421.764318
Enthalpy at 298.15 K (Hartree): -421.763374
Free energy at 298.15 K (Hartree): -421.809142
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1703.609123884
Atomization energy at 298.15 K (kcal/mol): -1712.880569359
Atomization enthalpy at 298.15 K (kcal/mol): -1722.363485367
Atomization free energy at 298.15 K (kcal/mol): -1589.758283487