Molecule SMILES: CN1CC11C2C3CC1N23
Rotational constants A, B, C (GHz): 3.46886, 1.4405, 1.36409
Dipole moment mu (Debye): 1.4468
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1028.397
Zero-point vibrational energy (Hartree): 0.160386
Internal energy at 0 K (Hartree): -381.973831
Internal energy at 298.15 K (Hartree): -381.966354
Enthalpy at 298.15 K (Hartree): -381.96541
Free energy at 298.15 K (Hartree): -382.00556
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1804.7001962751
Atomization energy at 298.15 K (kcal/mol): -1816.8952061811
Atomization enthalpy at 298.15 K (kcal/mol): -1827.564114199
Atomization free energy at 298.15 K (kcal/mol): -1674.995340993