Molecule SMILES: N=C1CCCCO1
Rotational constants A, B, C (GHz): 4.58056, 2.56496, 1.77558
Dipole moment mu (Debye): 3.2084
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 719.928
Zero-point vibrational energy (Hartree): 0.139522
Internal energy at 0 K (Hartree): -325.801905
Internal energy at 298.15 K (Hartree): -325.795581
Enthalpy at 298.15 K (Hartree): -325.794637
Free energy at 298.15 K (Hartree): -325.832153
Heat capacity at 298.15 K (cal/mol K): 23.991
Atomization energy at 0 K (kcal/mol): -1516.782124332
Atomization energy at 298.15 K (kcal/mol): -1527.0337388651
Atomization enthalpy at 298.15 K (kcal/mol): -1535.924913886
Atomization free energy at 298.15 K (kcal/mol): -1411.139729164