Molecule SMILES: CC1CC11COC11CC1
Rotational constants A, B, C (GHz): 2.83065, 1.28173, 1.12361
Dipole moment mu (Debye): 1.7681
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1209.0394
Zero-point vibrational energy (Hartree): 0.181174
Internal energy at 0 K (Hartree): -387.041609
Internal energy at 298.15 K (Hartree): -387.032702
Enthalpy at 298.15 K (Hartree): -387.031757
Free energy at 298.15 K (Hartree): -387.075124
Heat capacity at 298.15 K (cal/mol K): 34.381
Atomization energy at 0 K (kcal/mol): -2007.763991202
Atomization energy at 298.15 K (kcal/mol): -2020.839396235
Atomization enthalpy at 298.15 K (kcal/mol): -2032.693668754
Atomization free energy at 298.15 K (kcal/mol): -1866.1690953881