Molecule SMILES: O=C1CC2OC2C11CN1
Rotational constants A, B, C (GHz): 2.60312, 1.85073, 1.26555
Dipole moment mu (Debye): 1.3961
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 975.4849
Zero-point vibrational energy (Hartree): 0.125123
Internal energy at 0 K (Hartree): -437.868353
Internal energy at 298.15 K (Hartree): -437.861119
Enthalpy at 298.15 K (Hartree): -437.860175
Free energy at 298.15 K (Hartree): -437.9002
Heat capacity at 298.15 K (cal/mol K): 27.985
Atomization energy at 0 K (kcal/mol): -1614.4495076191
Atomization energy at 298.15 K (kcal/mol): -1624.130716471
Atomization enthalpy at 298.15 K (kcal/mol): -1633.020636474
Atomization free energy at 298.15 K (kcal/mol): -1504.671200632