Molecule SMILES: CC1NC11C2CN2C1=O
Rotational constants A, B, C (GHz): 2.72214, 1.51617, 1.16395
Dipole moment mu (Debye): 3.4825
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1082.0693
Zero-point vibrational energy (Hartree): 0.135796
Internal energy at 0 K (Hartree): -417.960608
Internal energy at 298.15 K (Hartree): -417.95251
Enthalpy at 298.15 K (Hartree): -417.951565
Free energy at 298.15 K (Hartree): -417.993325
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1660.069411919
Atomization energy at 298.15 K (kcal/mol): -1670.0970057391
Atomization enthalpy at 298.15 K (kcal/mol): -1679.579294238
Atomization free energy at 298.15 K (kcal/mol): -1544.0994736291