Molecule SMILES: Cc1coc(c1C#C)C
Rotational constants A, B, C (GHz): 1.97083, 1.85213, 0.96626
Dipole moment mu (Debye): 0.1621
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1198.2845
Zero-point vibrational energy (Hartree): 0.133969
Internal energy at 0 K (Hartree): -384.707684
Internal energy at 298.15 K (Hartree): -384.698455
Enthalpy at 298.15 K (Hartree): -384.697511
Free energy at 298.15 K (Hartree): -384.741615
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1798.908288205
Atomization energy at 298.15 K (kcal/mol): -1808.2274243641
Atomization enthalpy at 298.15 K (kcal/mol): -1817.710340372
Atomization free energy at 298.15 K (kcal/mol): -1684.316359679