Molecule SMILES: C1CNC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.50669, 1.95679, 1.2974
Dipole moment mu (Debye): 3.8198
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 875.8482
Zero-point vibrational energy (Hartree): 0.110387
Internal energy at 0 K (Hartree): -415.951959
Internal energy at 298.15 K (Hartree): -415.945209
Enthalpy at 298.15 K (Hartree): -415.944265
Free energy at 298.15 K (Hartree): -415.983106
Heat capacity at 298.15 K (cal/mol K): 25.189
Atomization energy at 0 K (kcal/mol): -1422.156904677
Atomization energy at 298.15 K (kcal/mol): -1430.363467379
Atomization enthalpy at 298.15 K (kcal/mol): -1438.068022881
Atomization free energy at 298.15 K (kcal/mol): -1327.4438337621