Molecule SMILES: O=CC(=O)C12CCC1N2
Rotational constants A, B, C (GHz): 2.82992, 1.45067, 1.09064
Dipole moment mu (Debye): 2.6784
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1096.5565
Zero-point vibrational energy (Hartree): 0.123164
Internal energy at 0 K (Hartree): -437.857627
Internal energy at 298.15 K (Hartree): -437.849399
Enthalpy at 298.15 K (Hartree): -437.848455
Free energy at 298.15 K (Hartree): -437.890999
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1607.7188460851
Atomization energy at 298.15 K (kcal/mol): -1616.7763109911
Atomization enthalpy at 298.15 K (kcal/mol): -1625.666230994
Atomization free energy at 298.15 K (kcal/mol): -1498.897490323