Molecule SMILES: CC(C)N1CC1C1CN1
Rotational constants A, B, C (GHz): 3.02936, 1.01537, 0.83758
Dipole moment mu (Debye): 0.5934
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1464.9312
Zero-point vibrational energy (Hartree): 0.205054
Internal energy at 0 K (Hartree): -384.414656
Internal energy at 298.15 K (Hartree): -384.404748
Enthalpy at 298.15 K (Hartree): -384.403803
Free energy at 298.15 K (Hartree): -384.449708
Heat capacity at 298.15 K (cal/mol K): 37.124
Atomization energy at 0 K (kcal/mol): -2080.636611372
Atomization energy at 298.15 K (kcal/mol): -2094.8603578751
Atomization enthalpy at 298.15 K (kcal/mol): -2107.900622404
Atomization free energy at 298.15 K (kcal/mol): -1926.275044953