Molecule SMILES: Cc1cnc(oc1=O)C
Rotational constants A, B, C (GHz): 3.2198, 1.40261, 0.98891
Dipole moment mu (Debye): 2.2418
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1167.8749
Zero-point vibrational energy (Hartree): 0.12369
Internal energy at 0 K (Hartree): -437.968408
Internal energy at 298.15 K (Hartree): -437.959961
Enthalpy at 298.15 K (Hartree): -437.959017
Free energy at 298.15 K (Hartree): -438.001624
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1677.2349206141
Atomization energy at 298.15 K (kcal/mol): -1686.1549610491
Atomization enthalpy at 298.15 K (kcal/mol): -1695.044881052
Atomization free energy at 298.15 K (kcal/mol): -1568.315673448