Molecule SMILES: O=C1C2OCC2C11CN1
Rotational constants A, B, C (GHz): 2.65713, 1.71898, 1.24611
Dipole moment mu (Debye): 2.3703
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 997.7606
Zero-point vibrational energy (Hartree): 0.124771
Internal energy at 0 K (Hartree): -437.826313
Internal energy at 298.15 K (Hartree): -437.818864
Enthalpy at 298.15 K (Hartree): -437.81792
Free energy at 298.15 K (Hartree): -437.858528
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1588.0690292591
Atomization energy at 298.15 K (kcal/mol): -1597.6153236761
Atomization enthalpy at 298.15 K (kcal/mol): -1606.505243679
Atomization free energy at 298.15 K (kcal/mol): -1478.521645584