Molecule SMILES: NC(=O)C1C=CC2OC12
Rotational constants A, B, C (GHz): 3.37071, 1.37098, 1.214
Dipole moment mu (Debye): 3.07
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1032.1488
Zero-point vibrational energy (Hartree): 0.125581
Internal energy at 0 K (Hartree): -437.904604
Internal energy at 298.15 K (Hartree): -437.897083
Enthalpy at 298.15 K (Hartree): -437.896139
Free energy at 298.15 K (Hartree): -437.936982
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1637.1973363781
Atomization energy at 298.15 K (kcal/mol): -1646.698450147
Atomization enthalpy at 298.15 K (kcal/mol): -1655.58837015
Atomization free energy at 298.15 K (kcal/mol): -1527.75223667