Molecule SMILES: C1CC1C12NC1C1CC21
Rotational constants A, B, C (GHz): 3.90177, 1.25104, 1.14115
Dipole moment mu (Debye): 1.8431
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1146.086
Zero-point vibrational energy (Hartree): 0.171907
Internal energy at 0 K (Hartree): -365.910754
Internal energy at 298.15 K (Hartree): -365.903098
Enthalpy at 298.15 K (Hartree): -365.902154
Free energy at 298.15 K (Hartree): -365.94291
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1913.722982426
Atomization energy at 298.15 K (kcal/mol): -1926.6948484741
Atomization enthalpy at 298.15 K (kcal/mol): -1937.956752497
Atomization free energy at 298.15 K (kcal/mol): -1777.90869952