Molecule SMILES: CC1CNC(NC=O)=N1
Rotational constants A, B, C (GHz): 4.48326, 0.97781, 0.84637
Dipole moment mu (Debye): 0.7146
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1361.352
Zero-point vibrational energy (Hartree): 0.149613
Internal energy at 0 K (Hartree): -435.321009
Internal energy at 298.15 K (Hartree): -435.312467
Enthalpy at 298.15 K (Hartree): -435.311523
Free energy at 298.15 K (Hartree): -435.354489
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1737.27749177
Atomization energy at 298.15 K (kcal/mol): -1747.9143968291
Atomization enthalpy at 298.15 K (kcal/mol): -1757.990308842
Atomization free energy at 298.15 K (kcal/mol): -1614.792755042