Molecule SMILES: CN1C=NC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.64182, 1.22942, 1.0941
Dipole moment mu (Debye): 4.5313
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1136.382
Zero-point vibrational energy (Hartree): 0.135636
Internal energy at 0 K (Hartree): -418.011318
Internal energy at 298.15 K (Hartree): -418.002952
Enthalpy at 298.15 K (Hartree): -418.002007
Free energy at 298.15 K (Hartree): -418.044728
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1691.890393309
Atomization energy at 298.15 K (kcal/mol): -1701.749814717
Atomization enthalpy at 298.15 K (kcal/mol): -1711.232103216
Atomization free energy at 298.15 K (kcal/mol): -1576.355318756