Molecule SMILES: CC1=CNC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.26712, 1.41322, 1.06769
Dipole moment mu (Debye): 3.3792
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1116.3348
Zero-point vibrational energy (Hartree): 0.138182
Internal energy at 0 K (Hartree): -418.033808
Internal energy at 298.15 K (Hartree): -418.026031
Enthalpy at 298.15 K (Hartree): -418.025087
Free energy at 298.15 K (Hartree): -418.065983
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1706.0030707191
Atomization energy at 298.15 K (kcal/mol): -1716.232094928
Atomization enthalpy at 298.15 K (kcal/mol): -1725.715010936
Atomization free energy at 298.15 K (kcal/mol): -1589.693022551