Molecule SMILES: O=CNC1CC1NC=O
Rotational constants A, B, C (GHz): 2.83913, 1.16964, 0.92831
Dipole moment mu (Debye): 4.244
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1243.7314
Zero-point vibrational energy (Hartree): 0.136341
Internal energy at 0 K (Hartree): -455.175569
Internal energy at 298.15 K (Hartree): -455.166705
Enthalpy at 298.15 K (Hartree): -455.165761
Free energy at 298.15 K (Hartree): -455.210202
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1658.283521305
Atomization energy at 298.15 K (kcal/mol): -1667.829815722
Atomization enthalpy at 298.15 K (kcal/mol): -1677.31273173
Atomization free energy at 298.15 K (kcal/mol): -1543.259866587