Molecule SMILES: C1CN1CC2(COC2)O
Rotational constants A, B, C (GHz): 3.35039, 1.03026, 0.9559
Dipole moment mu (Debye): 3.1983
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1309.6062
Zero-point vibrational energy (Hartree): 0.170465
Internal energy at 0 K (Hartree): -440.223621
Internal energy at 298.15 K (Hartree): -440.214819
Enthalpy at 298.15 K (Hartree): -440.213875
Free energy at 298.15 K (Hartree): -440.257619
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1836.698135203
Atomization energy at 298.15 K (kcal/mol): -1848.949620919
Atomization enthalpy at 298.15 K (kcal/mol): -1860.211524942
Atomization free energy at 298.15 K (kcal/mol): -1701.527676531