Molecule SMILES: CN(C)c1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 3.77299, 1.02285, 0.86464
Dipole moment mu (Debye): 2.201
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.1667
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1359.7583
Zero-point vibrational energy (Hartree): 0.158829
Internal energy at 0 K (Hartree): -419.220193
Internal energy at 298.15 K (Hartree): -419.210567
Enthalpy at 298.15 K (Hartree): -419.209623
Free energy at 298.15 K (Hartree): -419.254753
Heat capacity at 298.15 K (cal/mol K): 35.508
Atomization energy at 0 K (kcal/mol): -1822.61871577
Atomization energy at 298.15 K (kcal/mol): -1833.4645813261
Atomization enthalpy at 298.15 K (kcal/mol): -1844.133489344
Atomization free energy at 298.15 K (kcal/mol): -1694.434314795