Molecule SMILES: CC1C(=O)N(C)C11CC1
Rotational constants A, B, C (GHz): 2.09612, 1.70752, 1.08109
Dipole moment mu (Debye): 3.5276
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1176.2612
Zero-point vibrational energy (Hartree): 0.169632
Internal energy at 0 K (Hartree): -403.161239
Internal energy at 298.15 K (Hartree): -403.151721
Enthalpy at 298.15 K (Hartree): -403.150777
Free energy at 298.15 K (Hartree): -403.195534
Heat capacity at 298.15 K (cal/mol K): 34.802
Atomization energy at 0 K (kcal/mol): -1934.228721528
Atomization energy at 298.15 K (kcal/mol): -1946.031538309
Atomization enthalpy at 298.15 K (kcal/mol): -1957.293442332
Atomization free energy at 298.15 K (kcal/mol): -1799.500656701