Molecule SMILES: CCOc1cc(co1)N
Rotational constants A, B, C (GHz): 6.49551, 0.8008, 0.72014
Dipole moment mu (Debye): 1.1107
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1569.7912
Zero-point vibrational energy (Hartree): 0.147042
Internal energy at 0 K (Hartree): -439.10182
Internal energy at 298.15 K (Hartree): -439.092502
Enthalpy at 298.15 K (Hartree): -439.091558
Free energy at 298.15 K (Hartree): -439.136985
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1760.609531408
Atomization energy at 298.15 K (kcal/mol): -1770.7601169921
Atomization enthalpy at 298.15 K (kcal/mol): -1780.836029005
Atomization free energy at 298.15 K (kcal/mol): -1639.5423375111