Molecule SMILES: CC1CC11CC2COC12
Rotational constants A, B, C (GHz): 3.08629, 1.24352, 1.2136
Dipole moment mu (Debye): 1.5881
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1168.7436
Zero-point vibrational energy (Hartree): 0.182836
Internal energy at 0 K (Hartree): -387.043042
Internal energy at 298.15 K (Hartree): -387.034704
Enthalpy at 298.15 K (Hartree): -387.03376
Free energy at 298.15 K (Hartree): -387.076091
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -2008.6632115991
Atomization energy at 298.15 K (kcal/mol): -2022.0956692531
Atomization enthalpy at 298.15 K (kcal/mol): -2033.950569281
Atomization free energy at 298.15 K (kcal/mol): -1866.7758965911