Molecule SMILES: c1cocc1NCCO
Rotational constants A, B, C (GHz): 5.45616, 0.75201, 0.68355
Dipole moment mu (Debye): 2.6878
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1602.5471
Zero-point vibrational energy (Hartree): 0.148479
Internal energy at 0 K (Hartree): -439.091613
Internal energy at 298.15 K (Hartree): -439.082882
Enthalpy at 298.15 K (Hartree): -439.081938
Free energy at 298.15 K (Hartree): -439.125833
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1754.204547045
Atomization energy at 298.15 K (kcal/mol): -1764.7234804121
Atomization enthalpy at 298.15 K (kcal/mol): -1774.799392425
Atomization free energy at 298.15 K (kcal/mol): -1632.544357143