Molecule SMILES: CCCc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.15667, 0.97396, 0.79083
Dipole moment mu (Debye): 2.79
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1467.642
Zero-point vibrational energy (Hartree): 0.15981
Internal energy at 0 K (Hartree): -419.23365
Internal energy at 298.15 K (Hartree): -419.22424
Enthalpy at 298.15 K (Hartree): -419.223296
Free energy at 298.15 K (Hartree): -419.269055
Heat capacity at 298.15 K (cal/mol K): 33.924
Atomization energy at 0 K (kcal/mol): -1831.0631043831
Atomization energy at 298.15 K (kcal/mol): -1842.0445118831
Atomization enthalpy at 298.15 K (kcal/mol): -1852.7134199011
Atomization free energy at 298.15 K (kcal/mol): -1703.408948513