Molecule SMILES: OC1CN=C2NC=CC12
Rotational constants A, B, C (GHz): 2.94226, 1.72097, 1.27864
Dipole moment mu (Debye): 2.1741
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 983.0289
Zero-point vibrational energy (Hartree): 0.138836
Internal energy at 0 K (Hartree): -418.019774
Internal energy at 298.15 K (Hartree): -418.012551
Enthalpy at 298.15 K (Hartree): -418.011607
Free energy at 298.15 K (Hartree): -418.051248
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1697.196609413
Atomization energy at 298.15 K (kcal/mol): -1707.773273608
Atomization enthalpy at 298.15 K (kcal/mol): -1717.256189616
Atomization free energy at 298.15 K (kcal/mol): -1580.446677436