Molecule SMILES: O=C1CC2OC1C21CN1
Rotational constants A, B, C (GHz): 3.0151, 1.54127, 1.36843
Dipole moment mu (Debye): 3.8346
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 973.6866
Zero-point vibrational energy (Hartree): 0.125081
Internal energy at 0 K (Hartree): -437.836033
Internal energy at 298.15 K (Hartree): -437.829043
Enthalpy at 298.15 K (Hartree): -437.828099
Free energy at 298.15 K (Hartree): -437.86745
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1594.1684167391
Atomization energy at 298.15 K (kcal/mol): -1604.0027377871
Atomization enthalpy at 298.15 K (kcal/mol): -1612.89265779
Atomization free energy at 298.15 K (kcal/mol): -1484.120280882