Molecule SMILES: C1CNc2c1nc(o2)O
Rotational constants A, B, C (GHz): 4.77324, 1.2668, 1.01739
Dipole moment mu (Debye): 3.2378
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1103.1064
Zero-point vibrational energy (Hartree): 0.115448
Internal energy at 0 K (Hartree): -453.958511
Internal energy at 298.15 K (Hartree): -453.951277
Enthalpy at 298.15 K (Hartree): -453.950333
Free energy at 298.15 K (Hartree): -453.990253
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1522.420292697
Atomization energy at 298.15 K (kcal/mol): -1531.212321296
Atomization enthalpy at 298.15 K (kcal/mol): -1539.509245294
Atomization free energy at 298.15 K (kcal/mol): -1418.953471232