Molecule SMILES: COCC1CC1(C)C#C
Rotational constants A, B, C (GHz): 3.78326, 0.76539, 0.72181
Dipole moment mu (Debye): 1.3896
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1660.4465
Zero-point vibrational energy (Hartree): 0.179098
Internal energy at 0 K (Hartree): -387.033669
Internal energy at 298.15 K (Hartree): -387.023083
Enthalpy at 298.15 K (Hartree): -387.022139
Free energy at 298.15 K (Hartree): -387.069608
Heat capacity at 298.15 K (cal/mol K): 38.243
Atomization energy at 0 K (kcal/mol): -2002.781569742
Atomization energy at 298.15 K (kcal/mol): -2014.803387164
Atomization enthalpy at 298.15 K (kcal/mol): -2026.658287192
Atomization free energy at 298.15 K (kcal/mol): -1862.7077557441