Molecule SMILES: CC1C2C(O)C(C=O)N12
Rotational constants A, B, C (GHz): 2.09477, 1.68336, 1.42249
Dipole moment mu (Debye): 2.1941
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1020.541
Zero-point vibrational energy (Hartree): 0.146192
Internal energy at 0 K (Hartree): -439.031696
Internal energy at 298.15 K (Hartree): -439.022902
Enthalpy at 298.15 K (Hartree): -439.021958
Free energy at 298.15 K (Hartree): -439.065047
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1716.6060902921
Atomization energy at 298.15 K (kcal/mol): -1727.085490592
Atomization enthalpy at 298.15 K (kcal/mol): -1737.161402605
Atomization free energy at 298.15 K (kcal/mol): -1594.400595069