Molecule SMILES: CC1COC2CC12C#C
Rotational constants A, B, C (GHz): 2.41573, 1.55254, 1.16377
Dipole moment mu (Debye): 1.0799
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1117.5777
Zero-point vibrational energy (Hartree): 0.15864
Internal energy at 0 K (Hartree): -385.84918
Internal energy at 298.15 K (Hartree): -385.840633
Enthalpy at 298.15 K (Hartree): -385.839688
Free energy at 298.15 K (Hartree): -385.881951
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1887.355681755
Atomization energy at 298.15 K (kcal/mol): -1898.8798845401
Atomization enthalpy at 298.15 K (kcal/mol): -1909.548165049
Atomization free energy at 298.15 K (kcal/mol): -1758.664881017