Molecule SMILES: COc1cnnn1C=O
Rotational constants A, B, C (GHz): 2.71376, 1.44824, 0.95004
Dipole moment mu (Debye): 6.792
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1153.1446
Zero-point vibrational energy (Hartree): 0.100564
Internal energy at 0 K (Hartree): -469.996139
Internal energy at 298.15 K (Hartree): -469.988083
Enthalpy at 298.15 K (Hartree): -469.987139
Free energy at 298.15 K (Hartree): -470.029336
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1397.428030005
Atomization energy at 298.15 K (kcal/mol): -1404.815065953
Atomization enthalpy at 298.15 K (kcal/mol): -1412.518993946
Atomization free energy at 298.15 K (kcal/mol): -1301.251608102