Molecule SMILES: C1CC23CC(CC12)O3
Rotational constants A, B, C (GHz): 3.80258, 2.36937, 1.97052
Dipole moment mu (Debye): 1.5045
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 757.517
Zero-point vibrational energy (Hartree): 0.156473
Internal energy at 0 K (Hartree): -347.753949
Internal energy at 298.15 K (Hartree): -347.748004
Enthalpy at 298.15 K (Hartree): -347.74706
Free energy at 298.15 K (Hartree): -347.78351
Heat capacity at 298.15 K (cal/mol K): 25.5
Atomization energy at 0 K (kcal/mol): -1731.445423124
Atomization energy at 298.15 K (kcal/mol): -1743.713224074
Atomization enthalpy at 298.15 K (kcal/mol): -1753.789763596
Atomization free energy at 298.15 K (kcal/mol): -1609.867436901