Molecule SMILES: CC1(CC1)C12CCC1N2
Rotational constants A, B, C (GHz): 2.95676, 1.37174, 1.13179
Dipole moment mu (Debye): 1.3276
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1181.5161
Zero-point vibrational energy (Hartree): 0.194836
Internal energy at 0 K (Hartree): -367.163334
Internal energy at 298.15 K (Hartree): -367.154683
Enthalpy at 298.15 K (Hartree): -367.153739
Free energy at 298.15 K (Hartree): -367.196668
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -2071.8765857321
Atomization energy at 298.15 K (kcal/mol): -2086.0011858131
Atomization enthalpy at 298.15 K (kcal/mol): -2098.449081846
Atomization free energy at 298.15 K (kcal/mol): -1923.4305466561