Molecule SMILES: CC12CCC1C1(CO1)C2
Rotational constants A, B, C (GHz): 2.91143, 1.41595, 1.16517
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1144.6766
Zero-point vibrational energy (Hartree): 0.181946
Internal energy at 0 K (Hartree): -387.050303
Internal energy at 298.15 K (Hartree): -387.041835
Enthalpy at 298.15 K (Hartree): -387.040891
Free energy at 298.15 K (Hartree): -387.083639
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -2013.219554448
Atomization energy at 298.15 K (kcal/mol): -2026.5704359321
Atomization enthalpy at 298.15 K (kcal/mol): -2038.42533596
Atomization free energy at 298.15 K (kcal/mol): -1871.5123345231