Molecule SMILES: CC1CN(C=O)C11CC1
Rotational constants A, B, C (GHz): 2.43553, 1.35754, 0.98915
Dipole moment mu (Debye): 4.343
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1248.0308
Zero-point vibrational energy (Hartree): 0.170057
Internal energy at 0 K (Hartree): -403.147476
Internal energy at 298.15 K (Hartree): -403.138306
Enthalpy at 298.15 K (Hartree): -403.137361
Free energy at 298.15 K (Hartree): -403.182056
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1925.592315161
Atomization energy at 298.15 K (kcal/mol): -1937.613505074
Atomization enthalpy at 298.15 K (kcal/mol): -1948.874781588
Atomization free energy at 298.15 K (kcal/mol): -1791.043090399