Molecule SMILES: OC1(CC1)C1OC2CC12
Rotational constants A, B, C (GHz): 3.15519, 1.34661, 1.21292
Dipole moment mu (Debye): 2.171
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1094.5608
Zero-point vibrational energy (Hartree): 0.158395
Internal energy at 0 K (Hartree): -422.957558
Internal energy at 298.15 K (Hartree): -422.949376
Enthalpy at 298.15 K (Hartree): -422.948432
Free energy at 298.15 K (Hartree): -422.990282
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1818.6879993941
Atomization energy at 298.15 K (kcal/mol): -1830.4406154551
Atomization enthalpy at 298.15 K (kcal/mol): -1841.109523473
Atomization free energy at 298.15 K (kcal/mol): -1689.7116820611