Molecule SMILES: c1cc([nH]c1)CCCO
Rotational constants A, B, C (GHz): 5.30777, 0.65554, 0.6233
Dipole moment mu (Debye): 2.2967
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1798.1698
Zero-point vibrational energy (Hartree): 0.171902
Internal energy at 0 K (Hartree): -403.182112
Internal energy at 298.15 K (Hartree): -403.172727
Enthalpy at 298.15 K (Hartree): -403.171783
Free energy at 298.15 K (Hartree): -403.217627
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1947.3267168851
Atomization energy at 298.15 K (kcal/mol): -1959.212992363
Atomization enthalpy at 298.15 K (kcal/mol): -1970.474896386
Atomization free energy at 298.15 K (kcal/mol): -1813.3642130381