Molecule SMILES: COCC1(O)CC1C#C
Rotational constants A, B, C (GHz): 2.51893, 1.05431, 0.84382
Dipole moment mu (Debye): 1.9629
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1414.9445
Zero-point vibrational energy (Hartree): 0.155705
Internal energy at 0 K (Hartree): -422.963657
Internal energy at 298.15 K (Hartree): -422.953584
Enthalpy at 298.15 K (Hartree): -422.95264
Free energy at 298.15 K (Hartree): -422.998873
Heat capacity at 298.15 K (cal/mol K): 36.784
Atomization energy at 0 K (kcal/mol): -1822.5151767851
Atomization energy at 298.15 K (kcal/mol): -1833.081173327
Atomization enthalpy at 298.15 K (kcal/mol): -1843.750081345
Atomization free energy at 298.15 K (kcal/mol): -1695.1026118801