Molecule SMILES: Cc1c(c(n[nH]1)C)C=O
Rotational constants A, B, C (GHz): 2.2542, 1.66048, 0.9676
Dipole moment mu (Debye): 4.7344
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1184.6426
Zero-point vibrational energy (Hartree): 0.135737
Internal energy at 0 K (Hartree): -418.062705
Internal energy at 298.15 K (Hartree): -418.05358
Enthalpy at 298.15 K (Hartree): -418.052636
Free energy at 298.15 K (Hartree): -418.097282
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1724.1361982921
Atomization energy at 298.15 K (kcal/mol): -1733.519340369
Atomization enthalpy at 298.15 K (kcal/mol): -1743.0022563771
Atomization free energy at 298.15 K (kcal/mol): -1609.333426742