Molecule SMILES: CC1C2C1C(=O)N2C=O
Rotational constants A, B, C (GHz): 2.44857, 1.49385, 1.23673
Dipole moment mu (Debye): 5.982
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1061.5734
Zero-point vibrational energy (Hartree): 0.12314
Internal energy at 0 K (Hartree): -437.89911
Internal energy at 298.15 K (Hartree): -437.890815
Enthalpy at 298.15 K (Hartree): -437.889871
Free energy at 298.15 K (Hartree): -437.932439
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1633.7498019321
Atomization energy at 298.15 K (kcal/mol): -1642.765223735
Atomization enthalpy at 298.15 K (kcal/mol): -1651.6551437381
Atomization free energy at 298.15 K (kcal/mol): -1524.9014632831