Molecule SMILES: COc1cnn(n1)C=O
Rotational constants A, B, C (GHz): 4.86646, 1.01337, 0.84319
Dipole moment mu (Debye): 4.304
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1278.7289
Zero-point vibrational energy (Hartree): 0.101402
Internal energy at 0 K (Hartree): -470.01248
Internal energy at 298.15 K (Hartree): -470.004608
Enthalpy at 298.15 K (Hartree): -470.003663
Free energy at 298.15 K (Hartree): -470.045433
Heat capacity at 298.15 K (cal/mol K): 27.53
Atomization energy at 0 K (kcal/mol): -1407.682154574
Atomization energy at 298.15 K (kcal/mol): -1415.184652178
Atomization enthalpy at 298.15 K (kcal/mol): -1422.887952662
Atomization free energy at 298.15 K (kcal/mol): -1311.352620475