Molecule SMILES: OC1CC2CC2C11CN1
Rotational constants A, B, C (GHz): 2.4006, 1.69956, 1.38333
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1030.5393
Zero-point vibrational energy (Hartree): 0.172948
Internal energy at 0 K (Hartree): -403.116807
Internal energy at 298.15 K (Hartree): -403.108982
Enthalpy at 298.15 K (Hartree): -403.108037
Free energy at 298.15 K (Hartree): -403.14864
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1906.3472416401
Atomization energy at 298.15 K (kcal/mol): -1919.2124311581
Atomization enthalpy at 298.15 K (kcal/mol): -1930.473707672
Atomization free energy at 298.15 K (kcal/mol): -1770.0742496551