Molecule SMILES: CC#CC12CC(C1)O2
Rotational constants A, B, C (GHz): 6.21484, 1.07182, 1.06756
Dipole moment mu (Debye): 1.9973
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1169.9281
Zero-point vibrational energy (Hartree): 0.129275
Internal energy at 0 K (Hartree): -346.510813
Internal energy at 298.15 K (Hartree): -346.503031
Enthalpy at 298.15 K (Hartree): -346.502086
Free energy at 298.15 K (Hartree): -346.54468
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1579.218014814
Atomization energy at 298.15 K (kcal/mol): -1588.5559762431
Atomization enthalpy at 298.15 K (kcal/mol): -1597.445896246
Atomization free energy at 298.15 K (kcal/mol): -1473.7130441171