Molecule SMILES: Cc1cn(cn1)CC=O
Rotational constants A, B, C (GHz): 4.50466, 0.8605, 0.76909
Dipole moment mu (Debye): 1.1421
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1462.3655
Zero-point vibrational energy (Hartree): 0.135286
Internal energy at 0 K (Hartree): -418.053802
Internal energy at 298.15 K (Hartree): -418.044891
Enthalpy at 298.15 K (Hartree): -418.043947
Free energy at 298.15 K (Hartree): -418.088976
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1718.5494856651
Atomization energy at 298.15 K (kcal/mol): -1728.0669146681
Atomization enthalpy at 298.15 K (kcal/mol): -1737.549830676
Atomization free energy at 298.15 K (kcal/mol): -1604.121336988