Molecule SMILES: O=CC1OCC1C#C
Rotational constants A, B, C (GHz): 2.3981, 2.22854, 1.28131
Dipole moment mu (Debye): 2.6961
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 916.1441
Zero-point vibrational energy (Hartree): 0.10457
Internal energy at 0 K (Hartree): -382.483406
Internal energy at 298.15 K (Hartree): -382.475429
Enthalpy at 298.15 K (Hartree): -382.474485
Free energy at 298.15 K (Hartree): -382.516876
Heat capacity at 298.15 K (cal/mol K): 27.627
Atomization energy at 0 K (kcal/mol): -1425.686642802
Atomization energy at 298.15 K (kcal/mol): -1433.1245069791
Atomization enthalpy at 298.15 K (kcal/mol): -1440.829062481
Atomization free energy at 298.15 K (kcal/mol): -1333.0474891321