Molecule SMILES: CC1OC2C3CC12OC3
Rotational constants A, B, C (GHz): 3.4698, 1.48995, 1.42876
Dipole moment mu (Debye): 2.2643
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1003.0844
Zero-point vibrational energy (Hartree): 0.159676
Internal energy at 0 K (Hartree): -422.913073
Internal energy at 298.15 K (Hartree): -422.905824
Enthalpy at 298.15 K (Hartree): -422.90488
Free energy at 298.15 K (Hartree): -422.944269
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1790.7732615291
Atomization energy at 298.15 K (kcal/mol): -1803.1113434871
Atomization enthalpy at 298.15 K (kcal/mol): -1813.780251505
Atomization free energy at 298.15 K (kcal/mol): -1660.8381104441