Molecule SMILES: CC1CNC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.968, 1.37675, 0.97209
Dipole moment mu (Debye): 2.0456
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1190.604
Zero-point vibrational energy (Hartree): 0.150318
Internal energy at 0 K (Hartree): -435.33381
Internal energy at 298.15 K (Hartree): -435.325422
Enthalpy at 298.15 K (Hartree): -435.324477
Free energy at 298.15 K (Hartree): -435.366851
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -1745.310234479
Atomization energy at 298.15 K (kcal/mol): -1756.043775924
Atomization enthalpy at 298.15 K (kcal/mol): -1766.119060428
Atomization free energy at 298.15 K (kcal/mol): -1622.5500213