Molecule SMILES: CCc1cnn(c1)C=O
Rotational constants A, B, C (GHz): 5.58467, 0.85032, 0.78335
Dipole moment mu (Debye): 4.7599
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1456.6476
Zero-point vibrational energy (Hartree): 0.136592
Internal energy at 0 K (Hartree): -418.049927
Internal energy at 298.15 K (Hartree): -418.041458
Enthalpy at 298.15 K (Hartree): -418.040513
Free energy at 298.15 K (Hartree): -418.083974
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1716.1178882901
Atomization energy at 298.15 K (kcal/mol): -1725.912676271
Atomization enthalpy at 298.15 K (kcal/mol): -1735.39496477
Atomization free energy at 298.15 K (kcal/mol): -1600.98253697