Molecule SMILES: CN(C)c1cc(co1)O
Rotational constants A, B, C (GHz): 3.96527, 1.05636, 0.85305
Dipole moment mu (Debye): 2.7082
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1336.534
Zero-point vibrational energy (Hartree): 0.146521
Internal energy at 0 K (Hartree): -439.094125
Internal energy at 298.15 K (Hartree): -439.08473
Enthalpy at 298.15 K (Hartree): -439.083786
Free energy at 298.15 K (Hartree): -439.128371
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -1755.7808496531
Atomization energy at 298.15 K (kcal/mol): -1765.883117044
Atomization enthalpy at 298.15 K (kcal/mol): -1775.959029057
Atomization free energy at 298.15 K (kcal/mol): -1634.1369749851