Molecule SMILES: CC1CC2=CNC(=O)N12
Rotational constants A, B, C (GHz): 2.75892, 1.63031, 1.07895
Dipole moment mu (Debye): 4.0332
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1096.5975
Zero-point vibrational energy (Hartree): 0.137412
Internal energy at 0 K (Hartree): -418.036361
Internal energy at 298.15 K (Hartree): -418.02834
Enthalpy at 298.15 K (Hartree): -418.027396
Free energy at 298.15 K (Hartree): -418.069178
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1707.6051011961
Atomization energy at 298.15 K (kcal/mol): -1717.6810132091
Atomization enthalpy at 298.15 K (kcal/mol): -1727.1639292171
Atomization free energy at 298.15 K (kcal/mol): -1591.6979138061