Molecule SMILES: CN=c1c(=O)occo1
Rotational constants A, B, C (GHz): 2.73385, 1.60866, 1.01942
Dipole moment mu (Debye): 4.569
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1095.2718
Zero-point vibrational energy (Hartree): 0.099831
Internal energy at 0 K (Hartree): -473.845814
Internal energy at 298.15 K (Hartree): -473.837622
Enthalpy at 298.15 K (Hartree): -473.836677
Free energy at 298.15 K (Hartree): -473.880519
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1463.9728494191
Atomization energy at 298.15 K (kcal/mol): -1471.275171652
Atomization enthalpy at 298.15 K (kcal/mol): -1478.978472136
Atomization free energy at 298.15 K (kcal/mol): -1369.102901254