Molecule SMILES: C(=O)(N)NC(=O)N
Rotational constants A, B, C (GHz): 5.89401, 1.77448, 1.42578
Dipole moment mu (Debye): 5.8161
Isotropic polarizability alpha (Bohr^3): 48.57
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 798.2635
Zero-point vibrational energy (Hartree): 0.090779
Internal energy at 0 K (Hartree): -393.905418
Internal energy at 298.15 K (Hartree): -393.898035
Enthalpy at 298.15 K (Hartree): -393.897091
Free energy at 298.15 K (Hartree): -393.937268
Heat capacity at 298.15 K (cal/mol K): 26.151
Atomization energy at 0 K (kcal/mol): -1148.195887912
Atomization energy at 298.15 K (kcal/mol): -1154.226876911
Atomization enthalpy at 298.15 K (kcal/mol): -1160.746067912
Atomization free energy at 298.15 K (kcal/mol): -1069.428448196