Molecule SMILES: c1cc(oc1)NCCO
Rotational constants A, B, C (GHz): 5.53426, 0.78744, 0.70558
Dipole moment mu (Debye): 2.3189
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.1753
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1564.2421
Zero-point vibrational energy (Hartree): 0.148327
Internal energy at 0 K (Hartree): -439.09711
Internal energy at 298.15 K (Hartree): -439.08828
Enthalpy at 298.15 K (Hartree): -439.087336
Free energy at 298.15 K (Hartree): -439.13176
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1757.653964018
Atomization energy at 298.15 K (kcal/mol): -1768.1107739941
Atomization enthalpy at 298.15 K (kcal/mol): -1778.186686007
Atomization free energy at 298.15 K (kcal/mol): -1636.263602986