Molecule SMILES: CC12CCC(OC1)OC2
Rotational constants A, B, C (GHz): 2.56014, 1.64511, 1.62934
Dipole moment mu (Debye): 2.2747
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 992.0096
Zero-point vibrational energy (Hartree): 0.18505
Internal energy at 0 K (Hartree): -424.248021
Internal energy at 298.15 K (Hartree): -424.240084
Enthalpy at 298.15 K (Hartree): -424.23914
Free energy at 298.15 K (Hartree): -424.280625
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -2000.6135261471
Atomization energy at 298.15 K (kcal/mol): -2014.2969874011
Atomization enthalpy at 298.15 K (kcal/mol): -2026.1518874291
Atomization free energy at 298.15 K (kcal/mol): -1858.190945962