Molecule SMILES: COCC1OC1CC#C
Rotational constants A, B, C (GHz): 5.1904, 0.63925, 0.6083
Dipole moment mu (Debye): 2.6256
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1842.1209
Zero-point vibrational energy (Hartree): 0.155457
Internal energy at 0 K (Hartree): -422.952352
Internal energy at 298.15 K (Hartree): -422.942118
Enthalpy at 298.15 K (Hartree): -422.941174
Free energy at 298.15 K (Hartree): -422.988999
Heat capacity at 298.15 K (cal/mol K): 35.584
Atomization energy at 0 K (kcal/mol): -1815.4211875401
Atomization energy at 298.15 K (kcal/mol): -1825.886155133
Atomization enthalpy at 298.15 K (kcal/mol): -1836.555063151
Atomization free energy at 298.15 K (kcal/mol): -1688.906588014