Molecule SMILES: c1c[nH]nc1CCCO
Rotational constants A, B, C (GHz): 5.45892, 0.65265, 0.62628
Dipole moment mu (Debye): 1.3794
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1772.8707
Zero-point vibrational energy (Hartree): 0.160688
Internal energy at 0 K (Hartree): -419.225721
Internal energy at 298.15 K (Hartree): -419.216567
Enthalpy at 298.15 K (Hartree): -419.215623
Free energy at 298.15 K (Hartree): -419.261283
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1826.0875855221
Atomization energy at 298.15 K (kcal/mol): -1837.2296353261
Atomization enthalpy at 298.15 K (kcal/mol): -1847.898543344
Atomization free energy at 298.15 K (kcal/mol): -1698.531948565