Molecule SMILES: C1C=CCC11CN=CO1
Rotational constants A, B, C (GHz): 3.94517, 1.27603, 1.26585
Dipole moment mu (Debye): 1.9064
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1056.4305
Zero-point vibrational energy (Hartree): 0.149862
Internal energy at 0 K (Hartree): -401.978248
Internal energy at 298.15 K (Hartree): -401.970944
Enthalpy at 298.15 K (Hartree): -401.97
Free energy at 298.15 K (Hartree): -402.010517
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1819.7428420231
Atomization energy at 298.15 K (kcal/mol): -1831.157858242
Atomization enthalpy at 298.15 K (kcal/mol): -1841.233770255
Atomization free energy at 298.15 K (kcal/mol): -1697.1144057341