Molecule SMILES: C1C=CC(=NO)CO1
Rotational constants A, B, C (GHz): 4.66538, 1.52932, 1.19601
Dipole moment mu (Debye): 1.4587
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 960.7782
Zero-point vibrational energy (Hartree): 0.11967
Internal energy at 0 K (Hartree): -399.760755
Internal energy at 298.15 K (Hartree): -399.753691
Enthalpy at 298.15 K (Hartree): -399.752747
Free energy at 298.15 K (Hartree): -399.792021
Heat capacity at 298.15 K (cal/mol K): 26.721
Atomization energy at 0 K (kcal/mol): -1450.778845185
Atomization energy at 298.15 K (kcal/mol): -1459.677550314
Atomization enthalpy at 298.15 K (kcal/mol): -1467.975101821
Atomization free energy at 298.15 K (kcal/mol): -1349.763073874