Molecule SMILES: Cc1cnc(o1)CC=O
Rotational constants A, B, C (GHz): 3.78683, 0.95683, 0.81407
Dipole moment mu (Debye): 2.6265
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1385.56
Zero-point vibrational energy (Hartree): 0.123092
Internal energy at 0 K (Hartree): -437.937861
Internal energy at 298.15 K (Hartree): -437.929155
Enthalpy at 298.15 K (Hartree): -437.928211
Free energy at 298.15 K (Hartree): -437.973098
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1658.0664031911
Atomization energy at 298.15 K (kcal/mol): -1666.823918795
Atomization enthalpy at 298.15 K (kcal/mol): -1675.713838798
Atomization free energy at 298.15 K (kcal/mol): -1550.415351714