Molecule SMILES: CN(C)c1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 4.077, 1.05209, 0.84951
Dipole moment mu (Debye): 3.5215
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1334.4758
Zero-point vibrational energy (Hartree): 0.147956
Internal energy at 0 K (Hartree): -435.275933
Internal energy at 298.15 K (Hartree): -435.266495
Enthalpy at 298.15 K (Hartree): -435.265551
Free energy at 298.15 K (Hartree): -435.310421
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1708.9918960861
Atomization energy at 298.15 K (kcal/mol): -1719.0665530811
Atomization enthalpy at 298.15 K (kcal/mol): -1729.142465094
Atomization free energy at 298.15 K (kcal/mol): -1587.1396884301