Molecule SMILES: CCC1CC11CN=CO1
Rotational constants A, B, C (GHz): 4.10435, 0.96981, 0.89832
Dipole moment mu (Debye): 1.92
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1371.5208
Zero-point vibrational energy (Hartree): 0.171219
Internal energy at 0 K (Hartree): -403.1534
Internal energy at 298.15 K (Hartree): -403.144665
Enthalpy at 298.15 K (Hartree): -403.143721
Free energy at 298.15 K (Hartree): -403.187386
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1929.309678477
Atomization energy at 298.15 K (kcal/mol): -1941.603834805
Atomization enthalpy at 298.15 K (kcal/mol): -1952.865738828
Atomization free energy at 298.15 K (kcal/mol): -1794.3877133691