Molecule SMILES: C1CC23CCC12C1NC31
Rotational constants A, B, C (GHz): 2.62792, 1.98994, 1.6997
Dipole moment mu (Debye): 1.4575
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 917.6488
Zero-point vibrational energy (Hartree): 0.173053
Internal energy at 0 K (Hartree): -365.911162
Internal energy at 298.15 K (Hartree): -365.904175
Enthalpy at 298.15 K (Hartree): -365.903231
Free energy at 298.15 K (Hartree): -365.941978
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1913.9790060981
Atomization energy at 298.15 K (kcal/mol): -1927.3706756671
Atomization enthalpy at 298.15 K (kcal/mol): -1938.63257969
Atomization free energy at 298.15 K (kcal/mol): -1777.3238611321