Molecule SMILES: c1cc([nH]c1)CCO
Rotational constants A, B, C (GHz): 6.4654, 1.03784, 0.95806
Dipole moment mu (Debye): 2.1097
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1203.2317
Zero-point vibrational energy (Hartree): 0.143552
Internal energy at 0 K (Hartree): -363.894426
Internal energy at 298.15 K (Hartree): -363.886404
Enthalpy at 298.15 K (Hartree): -363.885459
Free energy at 298.15 K (Hartree): -363.927615
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1670.9918335731
Atomization energy at 298.15 K (kcal/mol): -1681.0671180771
Atomization enthalpy at 298.15 K (kcal/mol): -1690.550034085
Atomization free energy at 298.15 K (kcal/mol): -1558.067823969