Molecule SMILES: CC12OC1C1N=COC21
Rotational constants A, B, C (GHz): 3.57322, 1.64856, 1.42748
Dipole moment mu (Debye): 2.9132
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 928.2556
Zero-point vibrational energy (Hartree): 0.125047
Internal energy at 0 K (Hartree): -437.858646
Internal energy at 298.15 K (Hartree): -437.851686
Enthalpy at 298.15 K (Hartree): -437.850742
Free energy at 298.15 K (Hartree): -437.889815
Heat capacity at 298.15 K (cal/mol K): 27.273
Atomization energy at 0 K (kcal/mol): -1608.3582777561
Atomization energy at 298.15 K (kcal/mol): -1618.211424074
Atomization enthalpy at 298.15 K (kcal/mol): -1627.1013440771
Atomization free energy at 298.15 K (kcal/mol): -1498.1545196671