Molecule SMILES: N=C1NCC(=O)OCO1
Rotational constants A, B, C (GHz): 3.41173, 1.33483, 1.03593
Dipole moment mu (Debye): 3.043
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1093.0261
Zero-point vibrational energy (Hartree): 0.114517
Internal energy at 0 K (Hartree): -491.111757
Internal energy at 298.15 K (Hartree): -491.104045
Enthalpy at 298.15 K (Hartree): -491.103101
Free energy at 298.15 K (Hartree): -491.144738
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1481.907684148
Atomization energy at 298.15 K (kcal/mol): -1490.399135936
Atomization enthalpy at 298.15 K (kcal/mol): -1498.696059934
Atomization free energy at 298.15 K (kcal/mol): -1378.962322662