Molecule SMILES: COc1cn[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.0534, 1.41645, 0.97351
Dipole moment mu (Debye): 3.3361
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1128.4725
Zero-point vibrational energy (Hartree): 0.102578
Internal energy at 0 K (Hartree): -470.042564
Internal energy at 298.15 K (Hartree): -470.034961
Enthalpy at 298.15 K (Hartree): -470.034017
Free energy at 298.15 K (Hartree): -470.075048
Heat capacity at 298.15 K (cal/mol K): 27.506
Atomization energy at 0 K (kcal/mol): -1426.5601353301
Atomization energy at 298.15 K (kcal/mol): -1434.231432855
Atomization enthalpy at 298.15 K (kcal/mol): -1441.935360848
Atomization free energy at 298.15 K (kcal/mol): -1329.93629951