Molecule SMILES: CC1C2C(CO)C(=O)N12
Rotational constants A, B, C (GHz): 2.51192, 1.36077, 1.22232
Dipole moment mu (Debye): 3.6835
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1110.8562
Zero-point vibrational energy (Hartree): 0.14714
Internal energy at 0 K (Hartree): -439.058227
Internal energy at 298.15 K (Hartree): -439.049522
Enthalpy at 298.15 K (Hartree): -439.048578
Free energy at 298.15 K (Hartree): -439.091738
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1733.2545315711
Atomization energy at 298.15 K (kcal/mol): -1743.7897801721
Atomization enthalpy at 298.15 K (kcal/mol): -1753.8656921851
Atomization free energy at 298.15 K (kcal/mol): -1611.1494377881