Molecule SMILES: CCC(C)(CO)N1CC1
Rotational constants A, B, C (GHz): 1.9401, 1.48395, 1.06421
Dipole moment mu (Debye): 1.3552
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1278.2629
Zero-point vibrational energy (Hartree): 0.215526
Internal energy at 0 K (Hartree): -405.512713
Internal energy at 298.15 K (Hartree): -405.502061
Enthalpy at 298.15 K (Hartree): -405.501117
Free energy at 298.15 K (Hartree): -405.547921
Heat capacity at 298.15 K (cal/mol K): 40.236
Atomization energy at 0 K (kcal/mol): -2154.0965799661
Atomization energy at 298.15 K (kcal/mol): -2168.7420125171
Atomization enthalpy at 298.15 K (kcal/mol): -2182.37590056
Atomization free energy at 298.15 K (kcal/mol): -1993.199507312