Molecule SMILES: CC#CC1C2CC1(C)O2
Rotational constants A, B, C (GHz): 3.46266, 0.93908, 0.85318
Dipole moment mu (Debye): 2.2373
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1443.1462
Zero-point vibrational energy (Hartree): 0.156864
Internal energy at 0 K (Hartree): -385.808087
Internal energy at 298.15 K (Hartree): -385.798704
Enthalpy at 298.15 K (Hartree): -385.79776
Free energy at 298.15 K (Hartree): -385.843836
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1861.5694544181
Atomization energy at 298.15 K (kcal/mol): -1872.5690596791
Atomization enthalpy at 298.15 K (kcal/mol): -1883.237967697
Atomization free energy at 298.15 K (kcal/mol): -1734.7473754821