Molecule SMILES: N=C1CCCC=CCO1
Rotational constants A, B, C (GHz): 2.24543, 1.71207, 1.14148
Dipole moment mu (Debye): 2.5966
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1116.4622
Zero-point vibrational energy (Hartree): 0.17328
Internal energy at 0 K (Hartree): -403.153859
Internal energy at 298.15 K (Hartree): -403.145636
Enthalpy at 298.15 K (Hartree): -403.144692
Free energy at 298.15 K (Hartree): -403.186767
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1929.597705108
Atomization energy at 298.15 K (kcal/mol): -1942.2131460441
Atomization enthalpy at 298.15 K (kcal/mol): -1953.475050067
Atomization free energy at 298.15 K (kcal/mol): -1793.999285298