Molecule SMILES: CC1CC11CC(O1)C#C
Rotational constants A, B, C (GHz): 4.75761, 0.90471, 0.86792
Dipole moment mu (Debye): 1.7049
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1397.2575
Zero-point vibrational energy (Hartree): 0.156728
Internal energy at 0 K (Hartree): -385.822384
Internal energy at 298.15 K (Hartree): -385.813231
Enthalpy at 298.15 K (Hartree): -385.812287
Free energy at 298.15 K (Hartree): -385.85665
Heat capacity at 298.15 K (cal/mol K): 34.449
Atomization energy at 0 K (kcal/mol): -1870.5409505911
Atomization energy at 298.15 K (kcal/mol): -1881.6848829221
Atomization enthalpy at 298.15 K (kcal/mol): -1892.35379094
Atomization free energy at 298.15 K (kcal/mol): -1742.7882758081