Molecule SMILES: CC1OCC1C#C
Rotational constants A, B, C (GHz): 4.27381, 2.3071, 1.70756
Dipole moment mu (Debye): 1.2521
Isotropic polarizability alpha (Bohr^3): 62.49
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 747.5672
Zero-point vibrational energy (Hartree): 0.123684
Internal energy at 0 K (Hartree): -308.46684
Internal energy at 298.15 K (Hartree): -308.45949
Enthalpy at 298.15 K (Hartree): -308.458546
Free energy at 298.15 K (Hartree): -308.498633
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1455.472612505
Atomization energy at 298.15 K (kcal/mol): -1464.192477569
Atomization enthalpy at 298.15 K (kcal/mol): -1472.490656585
Atomization free energy at 298.15 K (kcal/mol): -1357.793306547