Molecule SMILES: CCC(C)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.33022, 1.06613, 0.86651
Dipole moment mu (Debye): 1.3473
Isotropic polarizability alpha (Bohr^3): 92.88
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1521.0044
Zero-point vibrational energy (Hartree): 0.238369
Internal energy at 0 K (Hartree): -369.591084
Internal energy at 298.15 K (Hartree): -369.579624
Enthalpy at 298.15 K (Hartree): -369.578679
Free energy at 298.15 K (Hartree): -369.627556
Heat capacity at 298.15 K (cal/mol K): 42.001
Atomization energy at 0 K (kcal/mol): -2339.6083206541
Atomization energy at 298.15 K (kcal/mol): -2355.5244589301
Atomization enthalpy at 298.15 K (kcal/mol): -2370.343711474
Atomization free energy at 298.15 K (kcal/mol): -2166.3894812761