Molecule SMILES: NC1=CC=C(N1)C1CO1
Rotational constants A, B, C (GHz): 5.27985, 0.92979, 0.83603
Dipole moment mu (Debye): 2.754
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1357.2664
Zero-point vibrational energy (Hartree): 0.137161
Internal energy at 0 K (Hartree): -418.011492
Internal energy at 298.15 K (Hartree): -418.003034
Enthalpy at 298.15 K (Hartree): -418.00209
Free energy at 298.15 K (Hartree): -418.045302
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1691.999579875
Atomization energy at 298.15 K (kcal/mol): -1701.8012704551
Atomization enthalpy at 298.15 K (kcal/mol): -1711.284186463
Atomization free energy at 298.15 K (kcal/mol): -1576.715508922