Molecule SMILES: CC12CC1C1CC1C2O
Rotational constants A, B, C (GHz): 2.39066, 1.76118, 1.31979
Dipole moment mu (Debye): 1.5331
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1058.7026
Zero-point vibrational energy (Hartree): 0.183472
Internal energy at 0 K (Hartree): -387.069488
Internal energy at 298.15 K (Hartree): -387.061108
Enthalpy at 298.15 K (Hartree): -387.060164
Free energy at 298.15 K (Hartree): -387.101836
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -2025.258314613
Atomization energy at 298.15 K (kcal/mol): -2038.6644168891
Atomization enthalpy at 298.15 K (kcal/mol): -2050.519316917
Atomization free energy at 298.15 K (kcal/mol): -1882.9311157961