Molecule SMILES: CC1(O)C2CCOC12
Rotational constants A, B, C (GHz): 3.8185, 1.66343, 1.64074
Dipole moment mu (Debye): 0.4669
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 884.7699
Zero-point vibrational energy (Hartree): 0.153588
Internal energy at 0 K (Hartree): -384.923963
Internal energy at 298.15 K (Hartree): -384.916219
Enthalpy at 298.15 K (Hartree): -384.915275
Free energy at 298.15 K (Hartree): -384.955567
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1701.4548854871
Atomization energy at 298.15 K (kcal/mol): -1712.593170237
Atomization enthalpy at 298.15 K (kcal/mol): -1722.669709759
Atomization free energy at 298.15 K (kcal/mol): -1580.902876479