Molecule SMILES: CCOc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 3.50221, 0.99265, 0.82399
Dipole moment mu (Debye): 1.4469
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.1607
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1422.629
Zero-point vibrational energy (Hartree): 0.159536
Internal energy at 0 K (Hartree): -419.228552
Internal energy at 298.15 K (Hartree): -419.218975
Enthalpy at 298.15 K (Hartree): -419.21803
Free energy at 298.15 K (Hartree): -419.263176
Heat capacity at 298.15 K (cal/mol K): 35.38
Atomization energy at 0 K (kcal/mol): -1827.864063501
Atomization energy at 298.15 K (kcal/mol): -1838.740676998
Atomization enthalpy at 298.15 K (kcal/mol): -1849.408957507
Atomization free energy at 298.15 K (kcal/mol): -1699.719823102