Molecule SMILES: CC1(COC1)CC#C
Rotational constants A, B, C (GHz): 3.77051, 1.39478, 1.27696
Dipole moment mu (Debye): 1.5909
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1020.4339
Zero-point vibrational energy (Hartree): 0.151844
Internal energy at 0 K (Hartree): -347.751443
Internal energy at 298.15 K (Hartree): -347.742859
Enthalpy at 298.15 K (Hartree): -347.741915
Free energy at 298.15 K (Hartree): -347.784641
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1729.87288557
Atomization energy at 298.15 K (kcal/mol): -1740.4846902691
Atomization enthalpy at 298.15 K (kcal/mol): -1750.561229791
Atomization free energy at 298.15 K (kcal/mol): -1610.5771495801