Molecule SMILES: Cc1cc(oc1)N(C)C
Rotational constants A, B, C (GHz): 3.90153, 1.04755, 0.85104
Dipole moment mu (Debye): 1.1972
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1403.4879
Zero-point vibrational energy (Hartree): 0.17011
Internal energy at 0 K (Hartree): -403.173506
Internal energy at 298.15 K (Hartree): -403.163877
Enthalpy at 298.15 K (Hartree): -403.162933
Free energy at 298.15 K (Hartree): -403.208023
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -1941.926374431
Atomization energy at 298.15 K (kcal/mol): -1953.6595377131
Atomization enthalpy at 298.15 K (kcal/mol): -1964.921441736
Atomization free energy at 298.15 K (kcal/mol): -1807.3376166021