Molecule SMILES: O=CC1NC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.70465, 1.45168, 1.01862
Dipole moment mu (Debye): 4.6515
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1110.5618
Zero-point vibrational energy (Hartree): 0.11348
Internal energy at 0 K (Hartree): -454.003789
Internal energy at 298.15 K (Hartree): -453.995711
Enthalpy at 298.15 K (Hartree): -453.994767
Free energy at 298.15 K (Hartree): -454.037732
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1550.832645199
Atomization energy at 298.15 K (kcal/mol): -1559.095056202
Atomization enthalpy at 298.15 K (kcal/mol): -1567.3919802
Atomization free energy at 298.15 K (kcal/mol): -1448.746971043