Molecule SMILES: CC1OC2(CC2)C11CN1
Rotational constants A, B, C (GHz): 2.29046, 1.65294, 1.17854
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1128.7338
Zero-point vibrational energy (Hartree): 0.169894
Internal energy at 0 K (Hartree): -403.088592
Internal energy at 298.15 K (Hartree): -403.079919
Enthalpy at 298.15 K (Hartree): -403.078975
Free energy at 298.15 K (Hartree): -403.121806
Heat capacity at 298.15 K (cal/mol K): 33.594
Atomization energy at 0 K (kcal/mol): -1888.6420752051
Atomization energy at 298.15 K (kcal/mol): -1900.9751370911
Atomization enthalpy at 298.15 K (kcal/mol): -1912.237041114
Atomization free energy at 298.15 K (kcal/mol): -1753.235673149