Molecule SMILES: CN(C)c1ccoc1O
Rotational constants A, B, C (GHz): 2.67964, 1.32356, 1.07614
Dipole moment mu (Debye): 2.2725
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1180.6367
Zero-point vibrational energy (Hartree): 0.147117
Internal energy at 0 K (Hartree): -439.091826
Internal energy at 298.15 K (Hartree): -439.082957
Enthalpy at 298.15 K (Hartree): -439.082013
Free energy at 298.15 K (Hartree): -439.125504
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1754.3382064621
Atomization energy at 298.15 K (kcal/mol): -1764.7705435871
Atomization enthalpy at 298.15 K (kcal/mol): -1774.8464556001
Atomization free energy at 298.15 K (kcal/mol): -1632.337906682