Molecule SMILES: CCC(C)(C)CN1CC1
Rotational constants A, B, C (GHz): 3.40298, 0.84434, 0.83131
Dipole moment mu (Debye): 1.0314
Isotropic polarizability alpha (Bohr^3): 93.33
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1595.5664
Zero-point vibrational energy (Hartree): 0.238749
Internal energy at 0 K (Hartree): -369.590759
Internal energy at 298.15 K (Hartree): -369.579814
Enthalpy at 298.15 K (Hartree): -369.57887
Free energy at 298.15 K (Hartree): -369.626553
Heat capacity at 298.15 K (cal/mol K): 41.315
Atomization energy at 0 K (kcal/mol): -2339.4043802291
Atomization energy at 298.15 K (kcal/mol): -2355.6436856401
Atomization enthalpy at 298.15 K (kcal/mol): -2370.463565693
Atomization free energy at 298.15 K (kcal/mol): -2165.7600897491