Molecule SMILES: CC1CC11C2OC1C2O
Rotational constants A, B, C (GHz): 2.98334, 1.37027, 1.12028
Dipole moment mu (Debye): 1.6805
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1141.6101
Zero-point vibrational energy (Hartree): 0.1575
Internal energy at 0 K (Hartree): -422.927519
Internal energy at 298.15 K (Hartree): -422.919002
Enthalpy at 298.15 K (Hartree): -422.918058
Free energy at 298.15 K (Hartree): -422.960344
Heat capacity at 298.15 K (cal/mol K): 32.989
Atomization energy at 0 K (kcal/mol): -1799.8382565431
Atomization energy at 298.15 K (kcal/mol): -1811.380657089
Atomization enthalpy at 298.15 K (kcal/mol): -1822.049565107
Atomization free energy at 298.15 K (kcal/mol): -1670.9253176191