Molecule SMILES: CNC(=O)C(CO)OC
Rotational constants A, B, C (GHz): 2.23136, 1.09094, 0.86812
Dipole moment mu (Debye): 4.2115
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1420.1722
Zero-point vibrational energy (Hartree): 0.168976
Internal energy at 0 K (Hartree): -477.438744
Internal energy at 298.15 K (Hartree): -477.427841
Enthalpy at 298.15 K (Hartree): -477.426897
Free energy at 298.15 K (Hartree): -477.475556
Heat capacity at 298.15 K (cal/mol K): 37.433
Atomization energy at 0 K (kcal/mol): -1835.013901047
Atomization energy at 298.15 K (kcal/mol): -1845.9463628451
Atomization enthalpy at 298.15 K (kcal/mol): -1857.208266868
Atomization free energy at 298.15 K (kcal/mol): -1701.353229029