Molecule SMILES: CC1CN2N=CC=C2O1
Rotational constants A, B, C (GHz): 4.56401, 1.31972, 1.06948
Dipole moment mu (Debye): 3.0586
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1109.0974
Zero-point vibrational energy (Hartree): 0.138834
Internal energy at 0 K (Hartree): -418.028929
Internal energy at 298.15 K (Hartree): -418.021588
Enthalpy at 298.15 K (Hartree): -418.020644
Free energy at 298.15 K (Hartree): -418.06101
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1702.941454308
Atomization energy at 298.15 K (kcal/mol): -1713.444072441
Atomization enthalpy at 298.15 K (kcal/mol): -1722.926988449
Atomization free energy at 298.15 K (kcal/mol): -1586.5724202941