Molecule SMILES: NC1=CN2CC(O)C2=C1
Rotational constants A, B, C (GHz): 4.71694, 1.07794, 0.91734
Dipole moment mu (Debye): 1.9344
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1245.2549
Zero-point vibrational energy (Hartree): 0.137685
Internal energy at 0 K (Hartree): -417.99463
Internal energy at 298.15 K (Hartree): -417.986461
Enthalpy at 298.15 K (Hartree): -417.985517
Free energy at 298.15 K (Hartree): -418.027276
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1681.418523117
Atomization energy at 298.15 K (kcal/mol): -1691.4015637981
Atomization enthalpy at 298.15 K (kcal/mol): -1700.884479806
Atomization free energy at 298.15 K (kcal/mol): -1565.404031688