Molecule SMILES: OCC1=CCOC1C#C
Rotational constants A, B, C (GHz): 2.13917, 1.43727, 0.93844
Dipole moment mu (Debye): 2.3384
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1236.8037
Zero-point vibrational energy (Hartree): 0.133904
Internal energy at 0 K (Hartree): -421.77938
Internal energy at 298.15 K (Hartree): -421.770196
Enthalpy at 298.15 K (Hartree): -421.769252
Free energy at 298.15 K (Hartree): -421.813939
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1707.2223207061
Atomization energy at 298.15 K (kcal/mol): -1716.5690672611
Atomization enthalpy at 298.15 K (kcal/mol): -1726.051983269
Atomization free energy at 298.15 K (kcal/mol): -1592.7684441601