Molecule SMILES: CNC12CN3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.67763, 1.68284, 1.22524
Dipole moment mu (Debye): 2.2336
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1034.0557
Zero-point vibrational energy (Hartree): 0.135777
Internal energy at 0 K (Hartree): -417.941561
Internal energy at 298.15 K (Hartree): -417.933574
Enthalpy at 298.15 K (Hartree): -417.93263
Free energy at 298.15 K (Hartree): -417.974216
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1648.117247996
Atomization energy at 298.15 K (kcal/mol): -1658.2144953151
Atomization enthalpy at 298.15 K (kcal/mol): -1667.697411323
Atomization free energy at 298.15 K (kcal/mol): -1532.108404148