Molecule SMILES: CC12CC3C1C=CC3O2
Rotational constants A, B, C (GHz): 2.92736, 1.85113, 1.70153
Dipole moment mu (Debye): 1.2324
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 909.288
Zero-point vibrational energy (Hartree): 0.161319
Internal energy at 0 K (Hartree): -385.878502
Internal energy at 298.15 K (Hartree): -385.871724
Enthalpy at 298.15 K (Hartree): -385.87078
Free energy at 298.15 K (Hartree): -385.909078
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1905.7555006531
Atomization energy at 298.15 K (kcal/mol): -1918.3897668591
Atomization enthalpy at 298.15 K (kcal/mol): -1929.058674877
Atomization free energy at 298.15 K (kcal/mol): -1775.6873176601