Molecule SMILES: COCc1ncccn1
Rotational constants A, B, C (GHz): 4.71569, 0.95347, 0.85009
Dipole moment mu (Debye): 1.4461
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1374.1674
Zero-point vibrational energy (Hartree): 0.13734
Internal energy at 0 K (Hartree): -418.044038
Internal energy at 298.15 K (Hartree): -418.035761
Enthalpy at 298.15 K (Hartree): -418.034816
Free energy at 298.15 K (Hartree): -418.078806
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -1712.422487789
Atomization energy at 298.15 K (kcal/mol): -1722.3377574981
Atomization enthalpy at 298.15 K (kcal/mol): -1731.820045997
Atomization free energy at 298.15 K (kcal/mol): -1597.739570458