Molecule SMILES: CCOc1cccn1C
Rotational constants A, B, C (GHz): 2.75756, 1.29923, 0.95962
Dipole moment mu (Debye): 2.1023
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1279.3512
Zero-point vibrational energy (Hartree): 0.170706
Internal energy at 0 K (Hartree): -403.17521
Internal energy at 298.15 K (Hartree): -403.165738
Enthalpy at 298.15 K (Hartree): -403.164794
Free energy at 298.15 K (Hartree): -403.210433
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1942.9956497671
Atomization energy at 298.15 K (kcal/mol): -1954.827331962
Atomization enthalpy at 298.15 K (kcal/mol): -1966.089235985
Atomization free energy at 298.15 K (kcal/mol): -1808.8499132921