Molecule SMILES: CC12CC3C1C2C3O
Rotational constants A, B, C (GHz): 4.67583, 1.70099, 1.50051
Dipole moment mu (Debye): 1.8914
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 891.5206
Zero-point vibrational energy (Hartree): 0.154121
Internal energy at 0 K (Hartree): -347.753617
Internal energy at 298.15 K (Hartree): -347.746461
Enthalpy at 298.15 K (Hartree): -347.745517
Free energy at 298.15 K (Hartree): -347.784391
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1731.2370901361
Atomization energy at 298.15 K (kcal/mol): -1742.7449776871
Atomization enthalpy at 298.15 K (kcal/mol): -1752.821517209
Atomization free energy at 298.15 K (kcal/mol): -1610.4202723301