Molecule SMILES: CC1CN2CC12C1CN1
Rotational constants A, B, C (GHz): 2.84653, 1.31023, 1.0705
Dipole moment mu (Debye): 1.639
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1211.8979
Zero-point vibrational energy (Hartree): 0.183708
Internal energy at 0 K (Hartree): -383.196533
Internal energy at 298.15 K (Hartree): -383.187914
Enthalpy at 298.15 K (Hartree): -383.186969
Free energy at 298.15 K (Hartree): -383.23024
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1944.105085679
Atomization energy at 298.15 K (kcal/mol): -1957.360585795
Atomization enthalpy at 298.15 K (kcal/mol): -1969.214858314
Atomization free energy at 298.15 K (kcal/mol): -1802.270481427