Molecule SMILES: CCc1c(nc[nH]1)C=O
Rotational constants A, B, C (GHz): 2.30712, 1.38259, 0.91866
Dipole moment mu (Debye): 7.2553
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1257.6691
Zero-point vibrational energy (Hartree): 0.136775
Internal energy at 0 K (Hartree): -418.06562
Internal energy at 298.15 K (Hartree): -418.057026
Enthalpy at 298.15 K (Hartree): -418.056082
Free energy at 298.15 K (Hartree): -418.100022
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1725.9653870271
Atomization energy at 298.15 K (kcal/mol): -1735.6817363831
Atomization enthalpy at 298.15 K (kcal/mol): -1745.1646523911
Atomization free energy at 298.15 K (kcal/mol): -1611.0528014021