Molecule SMILES: CC(=O)C12C3CC1CN23
Rotational constants A, B, C (GHz): 3.21248, 1.37445, 1.27364
Dipole moment mu (Debye): 2.384
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1068.1938
Zero-point vibrational energy (Hartree): 0.147581
Internal energy at 0 K (Hartree): -401.904413
Internal energy at 298.15 K (Hartree): -401.896398
Enthalpy at 298.15 K (Hartree): -401.895454
Free energy at 298.15 K (Hartree): -401.937639
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1773.410715008
Atomization energy at 298.15 K (kcal/mol): -1784.379572328
Atomization enthalpy at 298.15 K (kcal/mol): -1794.455484341
Atomization free energy at 298.15 K (kcal/mol): -1651.382804832