Molecule SMILES: CC(C)N1C=COC1=N
Rotational constants A, B, C (GHz): 2.68041, 1.32626, 1.10113
Dipole moment mu (Debye): 3.082
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1186.122
Zero-point vibrational energy (Hartree): 0.159047
Internal energy at 0 K (Hartree): -419.236867
Internal energy at 298.15 K (Hartree): -419.227821
Enthalpy at 298.15 K (Hartree): -419.226876
Free energy at 298.15 K (Hartree): -419.27157
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1833.0818008361
Atomization energy at 298.15 K (kcal/mol): -1844.2916216121
Atomization enthalpy at 298.15 K (kcal/mol): -1854.959902121
Atomization free energy at 298.15 K (kcal/mol): -1704.987133648