Molecule SMILES: CN(C)c1cc([nH]n1)O
Rotational constants A, B, C (GHz): 4.10601, 1.05015, 0.84987
Dipole moment mu (Debye): 2.325
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1335.1042
Zero-point vibrational energy (Hartree): 0.1477
Internal energy at 0 K (Hartree): -435.273603
Internal energy at 298.15 K (Hartree): -435.264144
Enthalpy at 298.15 K (Hartree): -435.2632
Free energy at 298.15 K (Hartree): -435.307871
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1707.529800116
Atomization energy at 298.15 K (kcal/mol): -1717.591279422
Atomization enthalpy at 298.15 K (kcal/mol): -1727.667191435
Atomization free energy at 298.15 K (kcal/mol): -1585.53954048