Molecule SMILES: CC1(C)CCC1N1CC1
Rotational constants A, B, C (GHz): 2.53716, 1.25034, 1.06765
Dipole moment mu (Debye): 0.9676
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1293.7157
Zero-point vibrational energy (Hartree): 0.21651
Internal energy at 0 K (Hartree): -368.379208
Internal energy at 298.15 K (Hartree): -368.369511
Enthalpy at 298.15 K (Hartree): -368.368567
Free energy at 298.15 K (Hartree): -368.413478
Heat capacity at 298.15 K (cal/mol K): 37.481
Atomization energy at 0 K (kcal/mol): -2206.9968436841
Atomization energy at 298.15 K (kcal/mol): -2222.2421748391
Atomization enthalpy at 298.15 K (kcal/mol): -2235.876062882
Atomization free energy at 298.15 K (kcal/mol): -2045.7671912601