Molecule SMILES: C#CC12CC=CC1CO2
Rotational constants A, B, C (GHz): 2.74956, 1.61973, 1.3057
Dipole moment mu (Debye): 1.7017
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1014.2696
Zero-point vibrational energy (Hartree): 0.135948
Internal energy at 0 K (Hartree): -384.64642
Internal energy at 298.15 K (Hartree): -384.638791
Enthalpy at 298.15 K (Hartree): -384.637847
Free energy at 298.15 K (Hartree): -384.678395
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1760.464576829
Atomization energy at 298.15 K (kcal/mol): -1770.7877273881
Atomization enthalpy at 298.15 K (kcal/mol): -1780.270643396
Atomization free energy at 298.15 K (kcal/mol): -1644.6452406991