Molecule SMILES: OC(C1CN1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.85829, 1.21418, 0.97896
Dipole moment mu (Debye): 1.8047
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1251.7598
Zero-point vibrational energy (Hartree): 0.16944
Internal energy at 0 K (Hartree): -440.229455
Internal energy at 298.15 K (Hartree): -440.21994
Enthalpy at 298.15 K (Hartree): -440.218996
Free energy at 298.15 K (Hartree): -440.263795
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -1840.359022709
Atomization energy at 298.15 K (kcal/mol): -1852.1630945081
Atomization enthalpy at 298.15 K (kcal/mol): -1863.424998531
Atomization free energy at 298.15 K (kcal/mol): -1705.403172115