Molecule SMILES: COC1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.918, 0.9279, 0.85543
Dipole moment mu (Debye): 1.0662
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1382.2917
Zero-point vibrational energy (Hartree): 0.157472
Internal energy at 0 K (Hartree): -385.81949
Internal energy at 298.15 K (Hartree): -385.810471
Enthalpy at 298.15 K (Hartree): -385.809527
Free energy at 298.15 K (Hartree): -385.853233
Heat capacity at 298.15 K (cal/mol K): 34.033
Atomization energy at 0 K (kcal/mol): -1868.724939545
Atomization energy at 298.15 K (kcal/mol): -1879.9529580821
Atomization enthalpy at 298.15 K (kcal/mol): -1890.6218661
Atomization free energy at 298.15 K (kcal/mol): -1740.644077555