Molecule SMILES: CC12CNC1=NCC2=O
Rotational constants A, B, C (GHz): 2.43851, 1.79315, 1.36837
Dipole moment mu (Debye): 2.1812
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 984.8486
Zero-point vibrational energy (Hartree): 0.136886
Internal energy at 0 K (Hartree): -418.000165
Internal energy at 298.15 K (Hartree): -417.992311
Enthalpy at 298.15 K (Hartree): -417.991367
Free energy at 298.15 K (Hartree): -418.032381
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1684.891785432
Atomization energy at 298.15 K (kcal/mol): -1695.072491448
Atomization enthalpy at 298.15 K (kcal/mol): -1704.555407456
Atomization free energy at 298.15 K (kcal/mol): -1568.607465133