Molecule SMILES: NC(=O)C12OC1CC=C2
Rotational constants A, B, C (GHz): 3.40864, 1.40838, 1.13187
Dipole moment mu (Debye): 2.5486
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1064.9108
Zero-point vibrational energy (Hartree): 0.124788
Internal energy at 0 K (Hartree): -437.910824
Internal energy at 298.15 K (Hartree): -437.903104
Enthalpy at 298.15 K (Hartree): -437.90216
Free energy at 298.15 K (Hartree): -437.94305
Heat capacity at 298.15 K (cal/mol K): 29.952
Atomization energy at 0 K (kcal/mol): -1641.100442358
Atomization energy at 298.15 K (kcal/mol): -1650.476681836
Atomization enthalpy at 298.15 K (kcal/mol): -1659.366601839
Atomization free energy at 298.15 K (kcal/mol): -1531.559961282