Molecule SMILES: CNc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 6.56932, 1.2887, 1.08928
Dipole moment mu (Debye): 1.4134
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1044.6396
Zero-point vibrational energy (Hartree): 0.120358
Internal energy at 0 K (Hartree): -396.015501
Internal energy at 298.15 K (Hartree): -396.007704
Enthalpy at 298.15 K (Hartree): -396.00676
Free energy at 298.15 K (Hartree): -396.047383
Heat capacity at 298.15 K (cal/mol K): 28.869
Atomization energy at 0 K (kcal/mol): -1449.75914306
Atomization energy at 298.15 K (kcal/mol): -1458.197256583
Atomization enthalpy at 298.15 K (kcal/mol): -1466.49480809
Atomization free energy at 298.15 K (kcal/mol): -1348.769727127