Molecule SMILES: CC1CN2C(CO)C12C
Rotational constants A, B, C (GHz): 2.20245, 1.2906, 1.09935
Dipole moment mu (Debye): 2.2068
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1262.5892
Zero-point vibrational energy (Hartree): 0.193248
Internal energy at 0 K (Hartree): -404.301441
Internal energy at 298.15 K (Hartree): -404.29158
Enthalpy at 298.15 K (Hartree): -404.290636
Free energy at 298.15 K (Hartree): -404.33592
Heat capacity at 298.15 K (cal/mol K): 36.94
Atomization energy at 0 K (kcal/mol): -2021.864118432
Atomization energy at 298.15 K (kcal/mol): -2035.2288051141
Atomization enthalpy at 298.15 K (kcal/mol): -2047.676701147
Atomization free energy at 298.15 K (kcal/mol): -1873.880553489