Molecule SMILES: c1cc([nH]c1CCO)O
Rotational constants A, B, C (GHz): 4.37914, 0.78362, 0.69836
Dipole moment mu (Debye): 1.788
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1578.3497
Zero-point vibrational energy (Hartree): 0.147544
Internal energy at 0 K (Hartree): -439.112971
Internal energy at 298.15 K (Hartree): -439.103578
Enthalpy at 298.15 K (Hartree): -439.102634
Free energy at 298.15 K (Hartree): -439.147784
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1767.6068842671
Atomization energy at 298.15 K (kcal/mol): -1777.7104066761
Atomization enthalpy at 298.15 K (kcal/mol): -1787.786318689
Atomization free energy at 298.15 K (kcal/mol): -1646.3188072021