Molecule SMILES: Cc1c(cnn1C)C=O
Rotational constants A, B, C (GHz): 3.30341, 1.23408, 0.90869
Dipole moment mu (Debye): 5.4884
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1244.0555
Zero-point vibrational energy (Hartree): 0.135789
Internal energy at 0 K (Hartree): -418.052757
Internal energy at 298.15 K (Hartree): -418.04372
Enthalpy at 298.15 K (Hartree): -418.042775
Free energy at 298.15 K (Hartree): -418.08713
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1717.89373876
Atomization energy at 298.15 K (kcal/mol): -1727.332101629
Atomization enthalpy at 298.15 K (kcal/mol): -1736.814390128
Atomization free energy at 298.15 K (kcal/mol): -1602.962955374