Molecule SMILES: O=CC1=CC2CN2C1
Rotational constants A, B, C (GHz): 5.6426, 1.46175, 1.27903
Dipole moment mu (Debye): 3.2924
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 928.2292
Zero-point vibrational energy (Hartree): 0.119872
Internal energy at 0 K (Hartree): -362.65316
Internal energy at 298.15 K (Hartree): -362.646548
Enthalpy at 298.15 K (Hartree): -362.645604
Free energy at 298.15 K (Hartree): -362.684059
Heat capacity at 298.15 K (cal/mol K): 25.023
Atomization energy at 0 K (kcal/mol): -1519.9378670931
Atomization energy at 298.15 K (kcal/mol): -1529.1208337991
Atomization enthalpy at 298.15 K (kcal/mol): -1537.418385306
Atomization free energy at 298.15 K (kcal/mol): -1418.947823651