Molecule SMILES: COc1cnn(c1)C=O
Rotational constants A, B, C (GHz): 6.8073, 0.87935, 0.78264
Dipole moment mu (Debye): 4.4089
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1381.8016
Zero-point vibrational energy (Hartree): 0.112853
Internal energy at 0 K (Hartree): -453.960309
Internal energy at 298.15 K (Hartree): -453.95222
Enthalpy at 298.15 K (Hartree): -453.951276
Free energy at 298.15 K (Hartree): -453.993505
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1523.548553879
Atomization energy at 298.15 K (kcal/mol): -1531.8040622831
Atomization enthalpy at 298.15 K (kcal/mol): -1540.1009862811
Atomization free energy at 298.15 K (kcal/mol): -1420.9941305001