Molecule SMILES: O=C1CN=COC2CC12
Rotational constants A, B, C (GHz): 2.25357, 2.08648, 1.29389
Dipole moment mu (Debye): 3.1663
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 967.4333
Zero-point vibrational energy (Hartree): 0.125013
Internal energy at 0 K (Hartree): -437.880221
Internal energy at 298.15 K (Hartree): -437.872741
Enthalpy at 298.15 K (Hartree): -437.871797
Free energy at 298.15 K (Hartree): -437.912517
Heat capacity at 298.15 K (cal/mol K): 28.24
Atomization energy at 0 K (kcal/mol): -1621.896784431
Atomization energy at 298.15 K (kcal/mol): -1631.423626069
Atomization enthalpy at 298.15 K (kcal/mol): -1640.313546072
Atomization free energy at 298.15 K (kcal/mol): -1512.400228985