Molecule SMILES: CC#CC1(COC1)O
Rotational constants A, B, C (GHz): 3.94207, 1.17825, 1.05303
Dipole moment mu (Debye): 3.1517
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1164.8325
Zero-point vibrational energy (Hartree): 0.127927
Internal energy at 0 K (Hartree): -383.686368
Internal energy at 298.15 K (Hartree): -383.677324
Enthalpy at 298.15 K (Hartree): -383.67638
Free energy at 298.15 K (Hartree): -383.722037
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1552.7045045461
Atomization energy at 298.15 K (kcal/mol): -1561.249922108
Atomization enthalpy at 298.15 K (kcal/mol): -1570.14046962
Atomization free energy at 298.15 K (kcal/mol): -1448.074281395