Molecule SMILES: CNC1(CO)COC1=O
Rotational constants A, B, C (GHz): 2.07232, 1.46479, 1.19261
Dipole moment mu (Debye): 5.0419
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1133.4027
Zero-point vibrational energy (Hartree): 0.146932
Internal energy at 0 K (Hartree): -476.22176
Internal energy at 298.15 K (Hartree): -476.212466
Enthalpy at 298.15 K (Hartree): -476.211522
Free energy at 298.15 K (Hartree): -476.256134
Heat capacity at 298.15 K (cal/mol K): 33.366
Atomization energy at 0 K (kcal/mol): -1699.1971081051
Atomization energy at 298.15 K (kcal/mol): -1709.362126396
Atomization enthalpy at 298.15 K (kcal/mol): -1719.438038409
Atomization free energy at 298.15 K (kcal/mol): -1577.377530917