Molecule SMILES: c1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 9.37443, 3.72661, 2.66657
Dipole moment mu (Debye): 2.8207
Isotropic polarizability alpha (Bohr^3): 43.71
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 450.9127
Zero-point vibrational energy (Hartree): 0.075668
Internal energy at 0 K (Hartree): -301.385442
Internal energy at 298.15 K (Hartree): -301.380615
Enthalpy at 298.15 K (Hartree): -301.379671
Free energy at 298.15 K (Hartree): -301.413294
Heat capacity at 298.15 K (cal/mol K): 18.065
Atomization energy at 0 K (kcal/mol): -1011.376963097
Atomization energy at 298.15 K (kcal/mol): -1017.235387121
Atomization enthalpy at 298.15 K (kcal/mol): -1022.569213621
Atomization free energy at 298.15 K (kcal/mol): -946.477472281