Molecule SMILES: COCC1(CC1O)C#C
Rotational constants A, B, C (GHz): 2.33115, 1.21699, 0.92295
Dipole moment mu (Debye): 2.5427
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1320.5074
Zero-point vibrational energy (Hartree): 0.156343
Internal energy at 0 K (Hartree): -422.96025
Internal energy at 298.15 K (Hartree): -422.950361
Enthalpy at 298.15 K (Hartree): -422.949417
Free energy at 298.15 K (Hartree): -422.994911
Heat capacity at 298.15 K (cal/mol K): 36.481
Atomization energy at 0 K (kcal/mol): -1820.377253622
Atomization energy at 298.15 K (kcal/mol): -1831.05871182
Atomization enthalpy at 298.15 K (kcal/mol): -1841.727619838
Atomization free energy at 298.15 K (kcal/mol): -1692.6164212221