Molecule SMILES: CC12C3NC1C3N2C=O
Rotational constants A, B, C (GHz): 3.19841, 1.44344, 1.15562
Dipole moment mu (Debye): 2.9527
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1065.4927
Zero-point vibrational energy (Hartree): 0.135589
Internal energy at 0 K (Hartree): -417.917174
Internal energy at 298.15 K (Hartree): -417.909485
Enthalpy at 298.15 K (Hartree): -417.908541
Free energy at 298.15 K (Hartree): -417.949413
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1632.814186013
Atomization energy at 298.15 K (kcal/mol): -1643.0984310141
Atomization enthalpy at 298.15 K (kcal/mol): -1652.581347022
Atomization free energy at 298.15 K (kcal/mol): -1516.544298421