Molecule SMILES: CN=C1OC(C)=CC=N1
Rotational constants A, B, C (GHz): 3.60228, 1.2152, 0.91898
Dipole moment mu (Debye): 3.8404
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1267.8735
Zero-point vibrational energy (Hartree): 0.135438
Internal energy at 0 K (Hartree): -418.041809
Internal energy at 298.15 K (Hartree): -418.033068
Enthalpy at 298.15 K (Hartree): -418.032124
Free energy at 298.15 K (Hartree): -418.075803
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1711.023770228
Atomization energy at 298.15 K (kcal/mol): -1720.647875761
Atomization enthalpy at 298.15 K (kcal/mol): -1730.130791769
Atomization free energy at 298.15 K (kcal/mol): -1595.855160931