Molecule SMILES: CN(C)c1ccc([nH]1)O
Rotational constants A, B, C (GHz): 3.87315, 1.02171, 0.87536
Dipole moment mu (Debye): 0.4502
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.1627
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1353.7237
Zero-point vibrational energy (Hartree): 0.158939
Internal energy at 0 K (Hartree): -419.223086
Internal energy at 298.15 K (Hartree): -419.213585
Enthalpy at 298.15 K (Hartree): -419.212641
Free energy at 298.15 K (Hartree): -419.25747
Heat capacity at 298.15 K (cal/mol K): 35.244
Atomization energy at 0 K (kcal/mol): -1824.4340993071
Atomization energy at 298.15 K (kcal/mol): -1835.3584034881
Atomization enthalpy at 298.15 K (kcal/mol): -1846.027311506
Atomization free energy at 298.15 K (kcal/mol): -1696.1392567481