Molecule SMILES: CCOC1C(O)C1CC
Rotational constants A, B, C (GHz): 2.87312, 0.87966, 0.83314
Dipole moment mu (Debye): 1.8793
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1576.0404
Zero-point vibrational energy (Hartree): 0.203591
Internal energy at 0 K (Hartree): -425.402237
Internal energy at 298.15 K (Hartree): -425.391526
Enthalpy at 298.15 K (Hartree): -425.390582
Free energy at 298.15 K (Hartree): -425.438611
Heat capacity at 298.15 K (cal/mol K): 38.789
Atomization energy at 0 K (kcal/mol): -2097.0428341771
Atomization energy at 298.15 K (kcal/mol): -2110.762690953
Atomization enthalpy at 298.15 K (kcal/mol): -2123.803582991
Atomization free energy at 298.15 K (kcal/mol): -1943.61500115