Molecule SMILES: OCC#CC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.15697, 0.69516, 0.67871
Dipole moment mu (Debye): 1.2993
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1671.5008
Zero-point vibrational energy (Hartree): 0.134684
Internal energy at 0 K (Hartree): -421.715721
Internal energy at 298.15 K (Hartree): -421.707077
Enthalpy at 298.15 K (Hartree): -421.706133
Free energy at 298.15 K (Hartree): -421.750702
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1667.275725275
Atomization energy at 298.15 K (kcal/mol): -1676.9613266901
Atomization enthalpy at 298.15 K (kcal/mol): -1686.444242698
Atomization free energy at 298.15 K (kcal/mol): -1553.086657527