Molecule SMILES: c1cc(oc1CCO)N
Rotational constants A, B, C (GHz): 4.11374, 0.83343, 0.72514
Dipole moment mu (Debye): 1.6779
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1538.9734
Zero-point vibrational energy (Hartree): 0.147645
Internal energy at 0 K (Hartree): -439.108944
Internal energy at 298.15 K (Hartree): -439.099651
Enthalpy at 298.15 K (Hartree): -439.098707
Free energy at 298.15 K (Hartree): -439.143721
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1765.0799055241
Atomization energy at 298.15 K (kcal/mol): -1775.2461788331
Atomization enthalpy at 298.15 K (kcal/mol): -1785.322090846
Atomization free energy at 298.15 K (kcal/mol): -1643.7692381351