Molecule SMILES: CC1C(C)C11CN=CO1
Rotational constants A, B, C (GHz): 2.78, 1.25327, 1.18741
Dipole moment mu (Debye): 2.0157
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1175.6915
Zero-point vibrational energy (Hartree): 0.17084
Internal energy at 0 K (Hartree): -403.154669
Internal energy at 298.15 K (Hartree): -403.145719
Enthalpy at 298.15 K (Hartree): -403.144775
Free energy at 298.15 K (Hartree): -403.188348
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1930.1059873981
Atomization energy at 298.15 K (kcal/mol): -1942.2652292911
Atomization enthalpy at 298.15 K (kcal/mol): -1953.527133314
Atomization free energy at 298.15 K (kcal/mol): -1794.9913770271