Molecule SMILES: CC(CC#C)OC1CC1
Rotational constants A, B, C (GHz): 4.08505, 0.74549, 0.70997
Dipole moment mu (Debye): 1.0414
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1665.6131
Zero-point vibrational energy (Hartree): 0.179315
Internal energy at 0 K (Hartree): -387.036972
Internal energy at 298.15 K (Hartree): -387.026777
Enthalpy at 298.15 K (Hartree): -387.025833
Free energy at 298.15 K (Hartree): -387.072981
Heat capacity at 298.15 K (cal/mol K): 37.498
Atomization energy at 0 K (kcal/mol): -2004.854231969
Atomization energy at 298.15 K (kcal/mol): -2017.1214054101
Atomization enthalpy at 298.15 K (kcal/mol): -2028.976305438
Atomization free energy at 298.15 K (kcal/mol): -1864.8243436011