Molecule SMILES: CC1=NC=C2C(O)CN12
Rotational constants A, B, C (GHz): 3.61703, 1.28172, 1.00368
Dipole moment mu (Debye): 2.8009
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1168.2102
Zero-point vibrational energy (Hartree): 0.137254
Internal energy at 0 K (Hartree): -418.01141
Internal energy at 298.15 K (Hartree): -418.003219
Enthalpy at 298.15 K (Hartree): -418.002275
Free energy at 298.15 K (Hartree): -418.044638
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1691.9481241371
Atomization energy at 298.15 K (kcal/mol): -1701.9173596201
Atomization enthalpy at 298.15 K (kcal/mol): -1711.400275628
Atomization free energy at 298.15 K (kcal/mol): -1576.2988429461