Molecule SMILES: O=CC12COC1C1CN21
Rotational constants A, B, C (GHz): 3.08837, 1.59509, 1.30961
Dipole moment mu (Debye): 2.3543
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 970.6059
Zero-point vibrational energy (Hartree): 0.12401
Internal energy at 0 K (Hartree): -437.803453
Internal energy at 298.15 K (Hartree): -437.796227
Enthalpy at 298.15 K (Hartree): -437.795283
Free energy at 298.15 K (Hartree): -437.83525
Heat capacity at 298.15 K (cal/mol K): 27.785
Atomization energy at 0 K (kcal/mol): -1573.7241735191
Atomization energy at 298.15 K (kcal/mol): -1583.410402443
Atomization enthalpy at 298.15 K (kcal/mol): -1592.300322446
Atomization free energy at 298.15 K (kcal/mol): -1463.914491082