Molecule SMILES: CC1OCC1(C)CC#C
Rotational constants A, B, C (GHz): 3.23696, 1.02655, 0.95402
Dipole moment mu (Debye): 1.4471
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1336.742
Zero-point vibrational energy (Hartree): 0.179634
Internal energy at 0 K (Hartree): -387.046244
Internal energy at 298.15 K (Hartree): -387.036182
Enthalpy at 298.15 K (Hartree): -387.035238
Free energy at 298.15 K (Hartree): -387.081417
Heat capacity at 298.15 K (cal/mol K): 37.293
Atomization energy at 0 K (kcal/mol): -2010.6724954171
Atomization energy at 298.15 K (kcal/mol): -2023.023127555
Atomization enthalpy at 298.15 K (kcal/mol): -2034.878027583
Atomization free energy at 298.15 K (kcal/mol): -1870.118009525