Molecule SMILES: CC12CN1C(C=O)=NC2
Rotational constants A, B, C (GHz): 3.48096, 1.25977, 1.06021
Dipole moment mu (Debye): 3.6432
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1149.7265
Zero-point vibrational energy (Hartree): 0.135689
Internal energy at 0 K (Hartree): -418.002938
Internal energy at 298.15 K (Hartree): -417.994836
Enthalpy at 298.15 K (Hartree): -417.993891
Free energy at 298.15 K (Hartree): -418.035667
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1686.631867889
Atomization energy at 298.15 K (kcal/mol): -1696.6569516731
Atomization enthalpy at 298.15 K (kcal/mol): -1706.139240172
Atomization free energy at 298.15 K (kcal/mol): -1570.669459707