Molecule SMILES: CC1=CC2CC2C11CN1
Rotational constants A, B, C (GHz): 2.42864, 1.79326, 1.22482
Dipole moment mu (Debye): 1.4986
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1077.7063
Zero-point vibrational energy (Hartree): 0.172223
Internal energy at 0 K (Hartree): -365.9905
Internal energy at 298.15 K (Hartree): -365.982498
Enthalpy at 298.15 K (Hartree): -365.981553
Free energy at 298.15 K (Hartree): -366.022663
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1963.7643151401
Atomization energy at 298.15 K (kcal/mol): -1976.5190630741
Atomization enthalpy at 298.15 K (kcal/mol): -1987.780339588
Atomization free energy at 298.15 K (kcal/mol): -1827.9544247971