Molecule SMILES: C#CC12CC(CC=C1)O2
Rotational constants A, B, C (GHz): 3.70596, 1.42926, 1.2244
Dipole moment mu (Debye): 1.833
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1035.5773
Zero-point vibrational energy (Hartree): 0.136169
Internal energy at 0 K (Hartree): -384.638595
Internal energy at 298.15 K (Hartree): -384.631237
Enthalpy at 298.15 K (Hartree): -384.630293
Free energy at 298.15 K (Hartree): -384.669988
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1755.5543189041
Atomization energy at 298.15 K (kcal/mol): -1766.0475244021
Atomization enthalpy at 298.15 K (kcal/mol): -1775.53044041
Atomization free energy at 298.15 K (kcal/mol): -1639.3697725361