Molecule SMILES: CCC1COC1CC#C
Rotational constants A, B, C (GHz): 3.63932, 0.85762, 0.737
Dipole moment mu (Debye): 2.3807
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1580.8104
Zero-point vibrational energy (Hartree): 0.180401
Internal energy at 0 K (Hartree): -387.0407
Internal energy at 298.15 K (Hartree): -387.030603
Enthalpy at 298.15 K (Hartree): -387.029659
Free energy at 298.15 K (Hartree): -387.077093
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -2007.1935855211
Atomization energy at 298.15 K (kcal/mol): -2019.522254844
Atomization enthalpy at 298.15 K (kcal/mol): -2031.377154872
Atomization free energy at 298.15 K (kcal/mol): -1867.404660609