Molecule SMILES: CC1CC11COC1C#C
Rotational constants A, B, C (GHz): 2.32061, 1.35824, 1.08897
Dipole moment mu (Debye): 2.0439
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1204.3866
Zero-point vibrational energy (Hartree): 0.157099
Internal energy at 0 K (Hartree): -385.818629
Internal energy at 298.15 K (Hartree): -385.809488
Enthalpy at 298.15 K (Hartree): -385.808543
Free energy at 298.15 K (Hartree): -385.85266
Heat capacity at 298.15 K (cal/mol K): 34.14
Atomization energy at 0 K (kcal/mol): -1868.184654296
Atomization energy at 298.15 K (kcal/mol): -1879.3361167351
Atomization enthalpy at 298.15 K (kcal/mol): -1890.004397244
Atomization free energy at 298.15 K (kcal/mol): -1740.2845148981