Molecule SMILES: C#CC1COC2CC2O1
Rotational constants A, B, C (GHz): 3.86395, 1.22039, 1.02201
Dipole moment mu (Debye): 0.3506
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1154.0893
Zero-point vibrational energy (Hartree): 0.135304
Internal energy at 0 K (Hartree): -421.753814
Internal energy at 298.15 K (Hartree): -421.745907
Enthalpy at 298.15 K (Hartree): -421.744963
Free energy at 298.15 K (Hartree): -421.786246
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1691.179425612
Atomization energy at 298.15 K (kcal/mol): -1701.32750116
Atomization enthalpy at 298.15 K (kcal/mol): -1710.810417168
Atomization free energy at 298.15 K (kcal/mol): -1575.390837423