Molecule SMILES: CC#CC1(COC1)C
Rotational constants A, B, C (GHz): 4.10803, 1.1228, 1.02406
Dipole moment mu (Debye): 2.0287
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1223.1487
Zero-point vibrational energy (Hartree): 0.151823
Internal energy at 0 K (Hartree): -347.762146
Internal energy at 298.15 K (Hartree): -347.752932
Enthalpy at 298.15 K (Hartree): -347.751987
Free energy at 298.15 K (Hartree): -347.798246
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1736.589114397
Atomization energy at 298.15 K (kcal/mol): -1746.8055884261
Atomization enthalpy at 298.15 K (kcal/mol): -1756.881500439
Atomization free energy at 298.15 K (kcal/mol): -1619.1144095251