Molecule SMILES: CC(C)C1(CO)CN1
Rotational constants A, B, C (GHz): 3.19866, 1.49511, 1.25597
Dipole moment mu (Debye): 3.0043
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1070.2851
Zero-point vibrational energy (Hartree): 0.188421
Internal energy at 0 K (Hartree): -366.238501
Internal energy at 298.15 K (Hartree): -366.229444
Enthalpy at 298.15 K (Hartree): -366.2285
Free energy at 298.15 K (Hartree): -366.271707
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -1886.21675292
Atomization energy at 298.15 K (kcal/mol): -1899.1967765851
Atomization enthalpy at 298.15 K (kcal/mol): -1911.052304122
Atomization free energy at 298.15 K (kcal/mol): -1746.561487425