Molecule SMILES: CN=C1OC2C(C=O)C12
Rotational constants A, B, C (GHz): 3.23821, 1.09255, 0.95996
Dipole moment mu (Debye): 2.8214
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1249.3987
Zero-point vibrational energy (Hartree): 0.12234
Internal energy at 0 K (Hartree): -437.852789
Internal energy at 298.15 K (Hartree): -437.844254
Enthalpy at 298.15 K (Hartree): -437.84331
Free energy at 298.15 K (Hartree): -437.886726
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1604.682957543
Atomization energy at 298.15 K (kcal/mol): -1613.547777186
Atomization enthalpy at 298.15 K (kcal/mol): -1622.437697189
Atomization free energy at 298.15 K (kcal/mol): -1496.216144366