Molecule SMILES: CC1(CCN1C=O)C=O
Rotational constants A, B, C (GHz): 2.49248, 1.22682, 1.05494
Dipole moment mu (Debye): 3.3236
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1204.6548
Zero-point vibrational energy (Hartree): 0.145356
Internal energy at 0 K (Hartree): -439.10689
Internal energy at 298.15 K (Hartree): -439.097418
Enthalpy at 298.15 K (Hartree): -439.096474
Free energy at 298.15 K (Hartree): -439.142278
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1763.7910020381
Atomization energy at 298.15 K (kcal/mol): -1773.8449512361
Atomization enthalpy at 298.15 K (kcal/mol): -1783.920863249
Atomization free energy at 298.15 K (kcal/mol): -1642.863742648