Molecule SMILES: CC(C)(C)CCN1CC1
Rotational constants A, B, C (GHz): 3.37075, 0.73437, 0.71744
Dipole moment mu (Debye): 1.0115
Isotropic polarizability alpha (Bohr^3): 93.6
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1778.9567
Zero-point vibrational energy (Hartree): 0.238523
Internal energy at 0 K (Hartree): -369.592209
Internal energy at 298.15 K (Hartree): -369.581228
Enthalpy at 298.15 K (Hartree): -369.580284
Free energy at 298.15 K (Hartree): -369.628662
Heat capacity at 298.15 K (cal/mol K): 41.309
Atomization energy at 0 K (kcal/mol): -2340.3142682791
Atomization energy at 298.15 K (kcal/mol): -2356.5309833661
Atomization enthalpy at 298.15 K (kcal/mol): -2371.350863419
Atomization free energy at 298.15 K (kcal/mol): -2167.0835062301