Molecule SMILES: CCCCc1cnco1
Rotational constants A, B, C (GHz): 5.41908, 0.67025, 0.63765
Dipole moment mu (Debye): 2.23
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1800.4914
Zero-point vibrational energy (Hartree): 0.171738
Internal energy at 0 K (Hartree): -403.193586
Internal energy at 298.15 K (Hartree): -403.184507
Enthalpy at 298.15 K (Hartree): -403.183563
Free energy at 298.15 K (Hartree): -403.228701
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1954.526755151
Atomization energy at 298.15 K (kcal/mol): -1966.6050483831
Atomization enthalpy at 298.15 K (kcal/mol): -1977.866952406
Atomization free energy at 298.15 K (kcal/mol): -1820.3132477041