Molecule SMILES: C(CO)c1nnon1
Rotational constants A, B, C (GHz): 7.06973, 1.0637, 0.98647
Dipole moment mu (Debye): 2.3369
Isotropic polarizability alpha (Bohr^3): 55.71
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1108.8661
Zero-point vibrational energy (Hartree): 0.094864
Internal energy at 0 K (Hartree): -431.857319
Internal energy at 298.15 K (Hartree): -431.84997
Enthalpy at 298.15 K (Hartree): -431.849026
Free energy at 298.15 K (Hartree): -431.890141
Heat capacity at 298.15 K (cal/mol K): 25.142
Atomization energy at 0 K (kcal/mol): -1214.1652815731
Atomization energy at 298.15 K (kcal/mol): -1221.106786131
Atomization enthalpy at 298.15 K (kcal/mol): -1228.218345628
Atomization free energy at 298.15 K (kcal/mol): -1126.8806622