Molecule SMILES: Cc1c(=O)cnon1
Rotational constants A, B, C (GHz): 3.37445, 2.3458, 1.39567
Dipole moment mu (Debye): 0.9304
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 809.1712
Zero-point vibrational energy (Hartree): 0.082679
Internal energy at 0 K (Hartree): -414.608486
Internal energy at 298.15 K (Hartree): -414.601741
Enthalpy at 298.15 K (Hartree): -414.600797
Free energy at 298.15 K (Hartree): -414.639547
Heat capacity at 298.15 K (cal/mol K): 24.437
Atomization energy at 0 K (kcal/mol): -1206.967125834
Atomization energy at 298.15 K (kcal/mol): -1213.399720593
Atomization enthalpy at 298.15 K (kcal/mol): -1219.918284085
Atomization free energy at 298.15 K (kcal/mol): -1125.571050917