Molecule SMILES: CC(=O)C12C3CN1CC23
Rotational constants A, B, C (GHz): 3.1549, 1.4068, 1.28838
Dipole moment mu (Debye): 2.2031
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1056.2416
Zero-point vibrational energy (Hartree): 0.147432
Internal energy at 0 K (Hartree): -401.894583
Internal energy at 298.15 K (Hartree): -401.886555
Enthalpy at 298.15 K (Hartree): -401.885611
Free energy at 298.15 K (Hartree): -401.927829
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1767.2423015381
Atomization energy at 298.15 K (kcal/mol): -1778.203001241
Atomization enthalpy at 298.15 K (kcal/mol): -1788.278913254
Atomization free energy at 298.15 K (kcal/mol): -1645.226941542