Molecule SMILES: NC1=CC(=CO1)C1CO1
Rotational constants A, B, C (GHz): 5.69321, 0.92197, 0.83654
Dipole moment mu (Debye): 2.5952
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1337.8891
Zero-point vibrational energy (Hartree): 0.124717
Internal energy at 0 K (Hartree): -437.883237
Internal energy at 298.15 K (Hartree): -437.875119
Enthalpy at 298.15 K (Hartree): -437.874175
Free energy at 298.15 K (Hartree): -437.916369
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1623.7893515751
Atomization energy at 298.15 K (kcal/mol): -1632.915842471
Atomization enthalpy at 298.15 K (kcal/mol): -1641.805762474
Atomization free energy at 298.15 K (kcal/mol): -1514.817393653