Molecule SMILES: CC1CCC11CN=CO1
Rotational constants A, B, C (GHz): 2.81639, 1.4005, 1.22569
Dipole moment mu (Debye): 1.9749
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1115.2921
Zero-point vibrational energy (Hartree): 0.172018
Internal energy at 0 K (Hartree): -403.162074
Internal energy at 298.15 K (Hartree): -403.153806
Enthalpy at 298.15 K (Hartree): -403.152861
Free energy at 298.15 K (Hartree): -403.19529
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1934.7526915431
Atomization energy at 298.15 K (kcal/mol): -1947.339894574
Atomization enthalpy at 298.15 K (kcal/mol): -1958.601171088
Atomization free energy at 298.15 K (kcal/mol): -1799.3475445051