Molecule SMILES: CC1C2CC(OC12)C#C
Rotational constants A, B, C (GHz): 4.14246, 1.1061, 1.08568
Dipole moment mu (Debye): 1.5119
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1195.0998
Zero-point vibrational energy (Hartree): 0.158814
Internal energy at 0 K (Hartree): -385.841323
Internal energy at 298.15 K (Hartree): -385.83279
Enthalpy at 298.15 K (Hartree): -385.831846
Free energy at 298.15 K (Hartree): -385.874569
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1882.425343542
Atomization energy at 298.15 K (kcal/mol): -1893.9583314531
Atomization enthalpy at 298.15 K (kcal/mol): -1904.627239471
Atomization free energy at 298.15 K (kcal/mol): -1754.0326095791