Molecule SMILES: COC1(CC1O)C#C
Rotational constants A, B, C (GHz): 2.67574, 1.85563, 1.34776
Dipole moment mu (Debye): 2.2335
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 953.0886
Zero-point vibrational energy (Hartree): 0.12706
Internal energy at 0 K (Hartree): -383.669336
Internal energy at 298.15 K (Hartree): -383.660606
Enthalpy at 298.15 K (Hartree): -383.659662
Free energy at 298.15 K (Hartree): -383.702201
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1542.016771258
Atomization energy at 298.15 K (kcal/mol): -1550.759226646
Atomization enthalpy at 298.15 K (kcal/mol): -1559.649774158
Atomization free energy at 298.15 K (kcal/mol): -1435.627012871