Molecule SMILES: CCc1cnc(=O)oc1
Rotational constants A, B, C (GHz): 4.58738, 1.00798, 0.88483
Dipole moment mu (Debye): 6.0601
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1301.0895
Zero-point vibrational energy (Hartree): 0.124431
Internal energy at 0 K (Hartree): -437.943385
Internal energy at 298.15 K (Hartree): -437.935245
Enthalpy at 298.15 K (Hartree): -437.934301
Free energy at 298.15 K (Hartree): -437.976988
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1661.5327629071
Atomization energy at 298.15 K (kcal/mol): -1670.645448605
Atomization enthalpy at 298.15 K (kcal/mol): -1679.5353686081
Atomization free energy at 298.15 K (kcal/mol): -1552.856361724