Molecule SMILES: O=CC1C2C3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.60723, 1.8725, 1.45465
Dipole moment mu (Debye): 4.1884
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 896.6393
Zero-point vibrational energy (Hartree): 0.09994
Internal energy at 0 K (Hartree): -436.627501
Internal energy at 298.15 K (Hartree): -436.62043
Enthalpy at 298.15 K (Hartree): -436.619485
Free energy at 298.15 K (Hartree): -436.65954
Heat capacity at 298.15 K (cal/mol K): 26.272
Atomization energy at 0 K (kcal/mol): -1463.6553298651
Atomization energy at 298.15 K (kcal/mol): -1471.6617171961
Atomization enthalpy at 298.15 K (kcal/mol): -1479.36501768
Atomization free energy at 298.15 K (kcal/mol): -1367.3684663781