Molecule SMILES: CCC12CC(C)C1O2
Rotational constants A, B, C (GHz): 4.95825, 1.28912, 1.21825
Dipole moment mu (Debye): 1.7526
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1101.1008
Zero-point vibrational energy (Hartree): 0.175858
Internal energy at 0 K (Hartree): -348.981782
Internal energy at 298.15 K (Hartree): -348.973272
Enthalpy at 298.15 K (Hartree): -348.972328
Free energy at 298.15 K (Hartree): -349.014632
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1874.0700612071
Atomization energy at 298.15 K (kcal/mol): -1886.5054070601
Atomization enthalpy at 298.15 K (kcal/mol): -1897.767938592
Atomization free energy at 298.15 K (kcal/mol): -1741.1849903131