Molecule SMILES: COc1cn(nn1)C=O
Rotational constants A, B, C (GHz): 7.08416, 0.90077, 0.80321
Dipole moment mu (Debye): 4.1997
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1339.0699
Zero-point vibrational energy (Hartree): 0.100386
Internal energy at 0 K (Hartree): -469.998557
Internal energy at 298.15 K (Hartree): -469.990467
Enthalpy at 298.15 K (Hartree): -469.989522
Free energy at 298.15 K (Hartree): -470.03185
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1398.9453467671
Atomization energy at 298.15 K (kcal/mol): -1406.311047409
Atomization enthalpy at 298.15 K (kcal/mol): -1414.014347893
Atomization free energy at 298.15 K (kcal/mol): -1302.829165728