Molecule SMILES: C1CN1C(=O)NC=O
Rotational constants A, B, C (GHz): 5.78277, 1.24449, 1.09106
Dipole moment mu (Debye): 5.4589
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1043.5564
Zero-point vibrational energy (Hartree): 0.106911
Internal energy at 0 K (Hartree): -415.880873
Internal energy at 298.15 K (Hartree): -415.873063
Enthalpy at 298.15 K (Hartree): -415.872118
Free energy at 298.15 K (Hartree): -415.914114
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1377.549799903
Atomization energy at 298.15 K (kcal/mol): -1385.091203065
Atomization enthalpy at 298.15 K (kcal/mol): -1392.795131058
Atomization free energy at 298.15 K (kcal/mol): -1284.150732834