Molecule SMILES: CC#CC1(C)OCC=C1
Rotational constants A, B, C (GHz): 2.88314, 1.02614, 0.93542
Dipole moment mu (Debye): 1.4594
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1384.7891
Zero-point vibrational energy (Hartree): 0.156962
Internal energy at 0 K (Hartree): -385.870979
Internal energy at 298.15 K (Hartree): -385.861229
Enthalpy at 298.15 K (Hartree): -385.860285
Free energy at 298.15 K (Hartree): -385.906961
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1901.034750446
Atomization energy at 298.15 K (kcal/mol): -1911.804059904
Atomization enthalpy at 298.15 K (kcal/mol): -1922.472967922
Atomization free energy at 298.15 K (kcal/mol): -1774.3588811071