Molecule SMILES: c1cn(cn1)CCCO
Rotational constants A, B, C (GHz): 5.49578, 0.67089, 0.64743
Dipole moment mu (Debye): 4.9406
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1725.065
Zero-point vibrational energy (Hartree): 0.160698
Internal energy at 0 K (Hartree): -419.234285
Internal energy at 298.15 K (Hartree): -419.225226
Enthalpy at 298.15 K (Hartree): -419.224282
Free energy at 298.15 K (Hartree): -419.269703
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1831.461572598
Atomization energy at 298.15 K (kcal/mol): -1842.663235757
Atomization enthalpy at 298.15 K (kcal/mol): -1853.332143775
Atomization free energy at 298.15 K (kcal/mol): -1703.815574345