Molecule SMILES: CC#CC1(COC1)OC
Rotational constants A, B, C (GHz): 2.2203, 1.14046, 0.87135
Dipole moment mu (Debye): 2.7824
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1410.8701
Zero-point vibrational energy (Hartree): 0.156147
Internal energy at 0 K (Hartree): -422.964265
Internal energy at 298.15 K (Hartree): -422.95392
Enthalpy at 298.15 K (Hartree): -422.952976
Free energy at 298.15 K (Hartree): -423.002017
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -1822.8967022571
Atomization energy at 298.15 K (kcal/mol): -1833.292016351
Atomization enthalpy at 298.15 K (kcal/mol): -1843.960924369
Atomization free energy at 298.15 K (kcal/mol): -1697.0755001761