Molecule SMILES: COc1ncn(n1)C=O
Rotational constants A, B, C (GHz): 5.57816, 0.97896, 0.83721
Dipole moment mu (Debye): 4.152
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1294.2805
Zero-point vibrational energy (Hartree): 0.101511
Internal energy at 0 K (Hartree): -470.032048
Internal energy at 298.15 K (Hartree): -470.02411
Enthalpy at 298.15 K (Hartree): -470.023166
Free energy at 298.15 K (Hartree): -470.06523
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1419.961250686
Atomization energy at 298.15 K (kcal/mol): -1427.422332696
Atomization enthalpy at 298.15 K (kcal/mol): -1435.126260689
Atomization free energy at 298.15 K (kcal/mol): -1323.775416148