Molecule SMILES: C1C=CC(=O)COC=N1
Rotational constants A, B, C (GHz): 2.72064, 1.57248, 1.10994
Dipole moment mu (Debye): 1.6992
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1060.6193
Zero-point vibrational energy (Hartree): 0.125761
Internal energy at 0 K (Hartree): -437.888342
Internal energy at 298.15 K (Hartree): -437.880665
Enthalpy at 298.15 K (Hartree): -437.87972
Free energy at 298.15 K (Hartree): -437.920967
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1626.9927850201
Atomization energy at 298.15 K (kcal/mol): -1636.396007385
Atomization enthalpy at 298.15 K (kcal/mol): -1645.285299879
Atomization free energy at 298.15 K (kcal/mol): -1517.7026800351