Molecule SMILES: CC1CCC11CC2NC12
Rotational constants A, B, C (GHz): 2.7344, 1.45883, 1.20349
Dipole moment mu (Debye): 1.5487
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1141.9403
Zero-point vibrational energy (Hartree): 0.195217
Internal energy at 0 K (Hartree): -367.158194
Internal energy at 298.15 K (Hartree): -367.149835
Enthalpy at 298.15 K (Hartree): -367.14889
Free energy at 298.15 K (Hartree): -367.19092
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -2068.651189472
Atomization energy at 298.15 K (kcal/mol): -2082.9590221811
Atomization enthalpy at 298.15 K (kcal/mol): -2095.406290705
Atomization free energy at 298.15 K (kcal/mol): -1919.8236249241