Molecule SMILES: CCOc1cc(no1)N
Rotational constants A, B, C (GHz): 6.81421, 0.80945, 0.73078
Dipole moment mu (Debye): 2.1384
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1533.9762
Zero-point vibrational energy (Hartree): 0.135734
Internal energy at 0 K (Hartree): -455.140278
Internal energy at 298.15 K (Hartree): -455.131377
Enthalpy at 298.15 K (Hartree): -455.130433
Free energy at 298.15 K (Hartree): -455.174545
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1636.1381011861
Atomization energy at 298.15 K (kcal/mol): -1645.6611777701
Atomization enthalpy at 298.15 K (kcal/mol): -1655.144093778
Atomization free energy at 298.15 K (kcal/mol): -1520.8847781741