Molecule SMILES: CC1C2C(C=O)N2C1=O
Rotational constants A, B, C (GHz): 2.08118, 1.72128, 1.64344
Dipole moment mu (Debye): 4.9331
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 959.5278
Zero-point vibrational energy (Hartree): 0.122482
Internal energy at 0 K (Hartree): -437.868179
Internal energy at 298.15 K (Hartree): -437.859828
Enthalpy at 298.15 K (Hartree): -437.858884
Free energy at 298.15 K (Hartree): -437.901138
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1614.3403210531
Atomization energy at 298.15 K (kcal/mol): -1623.320602352
Atomization enthalpy at 298.15 K (kcal/mol): -1632.210522355
Atomization free energy at 298.15 K (kcal/mol): -1505.2598040741