Molecule SMILES: CCC#CC1(CC1)OC
Rotational constants A, B, C (GHz): 2.71558, 0.83138, 0.71896
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1697.5281
Zero-point vibrational energy (Hartree): 0.179761
Internal energy at 0 K (Hartree): -387.043554
Internal energy at 298.15 K (Hartree): -387.032968
Enthalpy at 298.15 K (Hartree): -387.032024
Free energy at 298.15 K (Hartree): -387.080935
Heat capacity at 298.15 K (cal/mol K): 37.632
Atomization energy at 0 K (kcal/mol): -2008.984496207
Atomization energy at 298.15 K (kcal/mol): -2021.0063136291
Atomization enthalpy at 298.15 K (kcal/mol): -2032.861213657
Atomization free energy at 298.15 K (kcal/mol): -1869.8155501871