Molecule SMILES: CCc1ncc(o1)C=O
Rotational constants A, B, C (GHz): 3.27201, 1.09432, 0.86133
Dipole moment mu (Debye): 2.2365
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1321.3346
Zero-point vibrational energy (Hartree): 0.124239
Internal energy at 0 K (Hartree): -437.941023
Internal energy at 298.15 K (Hartree): -437.932637
Enthalpy at 298.15 K (Hartree): -437.931693
Free energy at 298.15 K (Hartree): -437.975217
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1660.050586649
Atomization energy at 298.15 K (kcal/mol): -1669.0089051331
Atomization enthalpy at 298.15 K (kcal/mol): -1677.898825136
Atomization free energy at 298.15 K (kcal/mol): -1551.745043285