Molecule SMILES: CNc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.47076, 1.8316, 1.21399
Dipole moment mu (Debye): 1.7999
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 951.381
Zero-point vibrational energy (Hartree): 0.120137
Internal energy at 0 K (Hartree): -395.987117
Internal energy at 298.15 K (Hartree): -395.979096
Enthalpy at 298.15 K (Hartree): -395.978152
Free energy at 298.15 K (Hartree): -396.019507
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1431.947927604
Atomization energy at 298.15 K (kcal/mol): -1440.245479111
Atomization enthalpy at 298.15 K (kcal/mol): -1448.543030618
Atomization free energy at 298.15 K (kcal/mol): -1331.277286243