Molecule SMILES: Cc1ccoc1N(C)C
Rotational constants A, B, C (GHz): 2.46323, 1.39028, 1.09003
Dipole moment mu (Debye): 0.1892
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1216.509
Zero-point vibrational energy (Hartree): 0.169993
Internal energy at 0 K (Hartree): -403.170626
Internal energy at 298.15 K (Hartree): -403.161053
Enthalpy at 298.15 K (Hartree): -403.160108
Free energy at 298.15 K (Hartree): -403.205452
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1940.1191485111
Atomization energy at 298.15 K (kcal/mol): -1951.887452297
Atomization enthalpy at 298.15 K (kcal/mol): -1963.148728811
Atomization free energy at 298.15 K (kcal/mol): -1805.724290963