Molecule SMILES: CC#CC1OCC(C)=C1
Rotational constants A, B, C (GHz): 3.67593, 0.81305, 0.74443
Dipole moment mu (Debye): 1.8096
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1621.8766
Zero-point vibrational energy (Hartree): 0.157286
Internal energy at 0 K (Hartree): -385.873065
Internal energy at 298.15 K (Hartree): -385.86315
Enthalpy at 298.15 K (Hartree): -385.862206
Free energy at 298.15 K (Hartree): -385.909871
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1902.34373422
Atomization energy at 298.15 K (kcal/mol): -1913.0095046931
Atomization enthalpy at 298.15 K (kcal/mol): -1923.678412711
Atomization free energy at 298.15 K (kcal/mol): -1776.1849322971