Molecule SMILES: CC1NC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.48188, 1.89508, 1.33134
Dipole moment mu (Debye): 0.966
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 899.4669
Zero-point vibrational energy (Hartree): 0.120509
Internal energy at 0 K (Hartree): -396.04591
Internal energy at 298.15 K (Hartree): -396.0384
Enthalpy at 298.15 K (Hartree): -396.037456
Free energy at 298.15 K (Hartree): -396.077723
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1468.841064241
Atomization energy at 298.15 K (kcal/mol): -1477.459272847
Atomization enthalpy at 298.15 K (kcal/mol): -1485.756824354
Atomization free energy at 298.15 K (kcal/mol): -1367.808350187