Molecule SMILES: C(C1CN1)N1C2CCC12
Rotational constants A, B, C (GHz): 3.81832, 1.0112, 0.96275
Dipole moment mu (Debye): 2.3116
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1321.9992
Zero-point vibrational energy (Hartree): 0.184018
Internal energy at 0 K (Hartree): -383.18669
Internal energy at 298.15 K (Hartree): -383.17844
Enthalpy at 298.15 K (Hartree): -383.177496
Free energy at 298.15 K (Hartree): -383.220273
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1937.928514592
Atomization energy at 298.15 K (kcal/mol): -1951.4155655291
Atomization enthalpy at 298.15 K (kcal/mol): -1963.270465557
Atomization free energy at 298.15 K (kcal/mol): -1796.0160992241