Molecule SMILES: CC1C2(CC2)CN2CC12
Rotational constants A, B, C (GHz): 2.44222, 1.72073, 1.27267
Dipole moment mu (Debye): 1.5228
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1087.5743
Zero-point vibrational energy (Hartree): 0.195971
Internal energy at 0 K (Hartree): -367.185027
Internal energy at 298.15 K (Hartree): -367.176892
Enthalpy at 298.15 K (Hartree): -367.175948
Free energy at 298.15 K (Hartree): -367.217188
Heat capacity at 298.15 K (cal/mol K): 33.229
Atomization energy at 0 K (kcal/mol): -2085.4891384691
Atomization energy at 298.15 K (kcal/mol): -2099.9375331941
Atomization enthalpy at 298.15 K (kcal/mol): -2112.385429227
Atomization free energy at 298.15 K (kcal/mol): -1936.3070313361