Molecule SMILES: CCCn1cc(cn1)O
Rotational constants A, B, C (GHz): 5.10024, 0.7813, 0.7245
Dipole moment mu (Debye): 0.879
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1598.1923
Zero-point vibrational energy (Hartree): 0.159824
Internal energy at 0 K (Hartree): -419.226535
Internal energy at 298.15 K (Hartree): -419.217288
Enthalpy at 298.15 K (Hartree): -419.216344
Free energy at 298.15 K (Hartree): -419.261543
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1826.5983778481
Atomization energy at 298.15 K (kcal/mol): -1837.6820693151
Atomization enthalpy at 298.15 K (kcal/mol): -1848.350977333
Atomization free energy at 298.15 K (kcal/mol): -1698.6951009051