Molecule SMILES: OC12CC1N1C=CN=C21
Rotational constants A, B, C (GHz): 3.93038, 1.54183, 1.28084
Dipole moment mu (Debye): 3.1585
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 956.4467
Zero-point vibrational energy (Hartree): 0.114487
Internal energy at 0 K (Hartree): -416.765751
Internal energy at 298.15 K (Hartree): -416.759075
Enthalpy at 298.15 K (Hartree): -416.758131
Free energy at 298.15 K (Hartree): -416.796598
Heat capacity at 298.15 K (cal/mol K): 26.758
Atomization energy at 0 K (kcal/mol): -1538.1375106201
Atomization energy at 298.15 K (kcal/mol): -1547.2803167501
Atomization enthalpy at 298.15 K (kcal/mol): -1555.577240748
Atomization free energy at 298.15 K (kcal/mol): -1434.3650922721