Molecule SMILES: CCOc1ccn(c1)C
Rotational constants A, B, C (GHz): 6.04022, 0.78396, 0.70315
Dipole moment mu (Debye): 1.4235
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1647.2154
Zero-point vibrational energy (Hartree): 0.170476
Internal energy at 0 K (Hartree): -403.174475
Internal energy at 298.15 K (Hartree): -403.164807
Enthalpy at 298.15 K (Hartree): -403.163863
Free energy at 298.15 K (Hartree): -403.21004
Heat capacity at 298.15 K (cal/mol K): 34.581
Atomization energy at 0 K (kcal/mol): -1942.534430652
Atomization energy at 298.15 K (kcal/mol): -1954.243121083
Atomization enthalpy at 298.15 K (kcal/mol): -1965.505025106
Atomization free energy at 298.15 K (kcal/mol): -1808.603302255