Molecule SMILES: CNC(=O)CCCOC
Rotational constants A, B, C (GHz): 6.76391, 0.49253, 0.4738
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 2352.2601
Zero-point vibrational energy (Hartree): 0.191842
Internal energy at 0 K (Hartree): -441.51011
Internal energy at 298.15 K (Hartree): -441.498565
Enthalpy at 298.15 K (Hartree): -441.497621
Free energy at 298.15 K (Hartree): -441.549137
Heat capacity at 298.15 K (cal/mol K): 38.534
Atomization energy at 0 K (kcal/mol): -2016.12994119
Atomization energy at 298.15 K (kcal/mol): -2028.437275207
Atomization enthalpy at 298.15 K (kcal/mol): -2040.88517124
Atomization free energy at 298.15 K (kcal/mol): -1870.744263507