Molecule SMILES: CC1CCC2C3CC12O3
Rotational constants A, B, C (GHz): 2.54606, 1.75105, 1.30242
Dipole moment mu (Debye): 2.0965
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1056.4311
Zero-point vibrational energy (Hartree): 0.18379
Internal energy at 0 K (Hartree): -387.012137
Internal energy at 298.15 K (Hartree): -387.004363
Enthalpy at 298.15 K (Hartree): -387.003419
Free energy at 298.15 K (Hartree): -387.04425
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1989.2700459541
Atomization energy at 298.15 K (kcal/mol): -2003.0564186841
Atomization enthalpy at 298.15 K (kcal/mol): -2014.911318712
Atomization free energy at 298.15 K (kcal/mol): -1846.795382522