Molecule SMILES: OC1CC2COC12C#C
Rotational constants A, B, C (GHz): 2.23646, 1.65964, 1.28276
Dipole moment mu (Debye): 3.0128
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1049.2655
Zero-point vibrational energy (Hartree): 0.134049
Internal energy at 0 K (Hartree): -421.745209
Internal energy at 298.15 K (Hartree): -421.736631
Enthalpy at 298.15 K (Hartree): -421.735687
Free energy at 298.15 K (Hartree): -421.778493
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1685.779710667
Atomization energy at 298.15 K (kcal/mol): -1695.506727676
Atomization enthalpy at 298.15 K (kcal/mol): -1704.989643684
Atomization free energy at 298.15 K (kcal/mol): -1570.5257601461