Molecule SMILES: CC1N=C(NC1=O)C=O
Rotational constants A, B, C (GHz): 3.41326, 1.1478, 0.89699
Dipole moment mu (Debye): 1.8682
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1232.2277
Zero-point vibrational energy (Hartree): 0.111695
Internal energy at 0 K (Hartree): -453.999101
Internal energy at 298.15 K (Hartree): -453.990631
Enthalpy at 298.15 K (Hartree): -453.989687
Free energy at 298.15 K (Hartree): -454.032711
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1547.890883007
Atomization energy at 298.15 K (kcal/mol): -1555.907310482
Atomization enthalpy at 298.15 K (kcal/mol): -1564.20423448
Atomization free energy at 298.15 K (kcal/mol): -1445.596248354