Molecule SMILES: N=C1CC(CNC=O)O1
Rotational constants A, B, C (GHz): 5.96152, 0.72824, 0.67808
Dipole moment mu (Debye): 1.2919
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1590.6167
Zero-point vibrational energy (Hartree): 0.136166
Internal energy at 0 K (Hartree): -455.170361
Internal energy at 298.15 K (Hartree): -455.161598
Enthalpy at 298.15 K (Hartree): -455.160654
Free energy at 298.15 K (Hartree): -455.205541
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1655.015454433
Atomization energy at 298.15 K (kcal/mol): -1664.6251272591
Atomization enthalpy at 298.15 K (kcal/mol): -1674.108043267
Atomization free energy at 298.15 K (kcal/mol): -1540.335047138