Molecule SMILES: CC12CN3C1C2NC3=O
Rotational constants A, B, C (GHz): 4.09239, 1.42767, 1.27467
Dipole moment mu (Debye): 5.0585
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1006.2358
Zero-point vibrational energy (Hartree): 0.137499
Internal energy at 0 K (Hartree): -417.994224
Internal energy at 298.15 K (Hartree): -417.986904
Enthalpy at 298.15 K (Hartree): -417.98596
Free energy at 298.15 K (Hartree): -418.025655
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1681.163754463
Atomization energy at 298.15 K (kcal/mol): -1691.679550285
Atomization enthalpy at 298.15 K (kcal/mol): -1701.162466293
Atomization free energy at 298.15 K (kcal/mol): -1564.386839599