Molecule SMILES: CC1CN2CC2C11CN1
Rotational constants A, B, C (GHz): 2.29957, 1.73103, 1.31475
Dipole moment mu (Debye): 2.6237
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1071.5913
Zero-point vibrational energy (Hartree): 0.184561
Internal energy at 0 K (Hartree): -383.223144
Internal energy at 298.15 K (Hartree): -383.215026
Enthalpy at 298.15 K (Hartree): -383.214081
Free energy at 298.15 K (Hartree): -383.255553
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1960.803727678
Atomization energy at 298.15 K (kcal/mol): -1974.3736098031
Atomization enthalpy at 298.15 K (kcal/mol): -1986.227882322
Atomization free energy at 298.15 K (kcal/mol): -1818.1546167441