Molecule SMILES: Cc1c(onc1C=O)C
Rotational constants A, B, C (GHz): 3.11914, 1.3255, 0.94101
Dipole moment mu (Debye): 3.1962
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1196.798
Zero-point vibrational energy (Hartree): 0.122627
Internal energy at 0 K (Hartree): -437.90828
Internal energy at 298.15 K (Hartree): -437.899354
Enthalpy at 298.15 K (Hartree): -437.89841
Free energy at 298.15 K (Hartree): -437.942439
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1639.5040594621
Atomization energy at 298.15 K (kcal/mol): -1648.1235230861
Atomization enthalpy at 298.15 K (kcal/mol): -1657.0134430891
Atomization free energy at 298.15 K (kcal/mol): -1531.1765532831