Molecule SMILES: CCc1cnn(n1)C=O
Rotational constants A, B, C (GHz): 5.38878, 0.89315, 0.81658
Dipole moment mu (Debye): 4.0581
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1395.8647
Zero-point vibrational energy (Hartree): 0.124945
Internal energy at 0 K (Hartree): -434.094748
Internal energy at 298.15 K (Hartree): -434.086446
Enthalpy at 298.15 K (Hartree): -434.085502
Free energy at 298.15 K (Hartree): -434.128843
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1595.639297835
Atomization energy at 298.15 K (kcal/mol): -1604.6496995661
Atomization enthalpy at 298.15 K (kcal/mol): -1613.539619569
Atomization free energy at 298.15 K (kcal/mol): -1486.911440914