Molecule SMILES: CCC1CC1OCC#C
Rotational constants A, B, C (GHz): 3.36672, 0.74516, 0.6579
Dipole moment mu (Debye): 1.1328
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1762.4876
Zero-point vibrational energy (Hartree): 0.179361
Internal energy at 0 K (Hartree): -387.029435
Internal energy at 298.15 K (Hartree): -387.019104
Enthalpy at 298.15 K (Hartree): -387.01816
Free energy at 298.15 K (Hartree): -387.065771
Heat capacity at 298.15 K (cal/mol K): 37.283
Atomization energy at 0 K (kcal/mol): -2000.124696636
Atomization energy at 298.15 K (kcal/mol): -2012.3065288531
Atomization enthalpy at 298.15 K (kcal/mol): -2024.161428881
Atomization free energy at 298.15 K (kcal/mol): -1860.300003711