Molecule SMILES: CC1CN1C1=COC=N1
Rotational constants A, B, C (GHz): 3.69333, 1.19092, 1.11711
Dipole moment mu (Debye): 1.3827
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1136.0014
Zero-point vibrational energy (Hartree): 0.136906
Internal energy at 0 K (Hartree): -418.006884
Internal energy at 298.15 K (Hartree): -417.999
Enthalpy at 298.15 K (Hartree): -417.998056
Free energy at 298.15 K (Hartree): -418.040518
Heat capacity at 298.15 K (cal/mol K): 29.299
Atomization energy at 0 K (kcal/mol): -1689.1080184031
Atomization energy at 298.15 K (kcal/mol): -1699.2698991491
Atomization enthalpy at 298.15 K (kcal/mol): -1708.752815157
Atomization free energy at 298.15 K (kcal/mol): -1573.7135058661