Molecule SMILES: O=COC1CN2CC12
Rotational constants A, B, C (GHz): 6.35348, 1.15016, 1.08826
Dipole moment mu (Debye): 2.4332
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1063.8294
Zero-point vibrational energy (Hartree): 0.118788
Internal energy at 0 K (Hartree): -399.766061
Internal energy at 298.15 K (Hartree): -399.758911
Enthalpy at 298.15 K (Hartree): -399.757966
Free energy at 298.15 K (Hartree): -399.798443
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1454.108407939
Atomization energy at 298.15 K (kcal/mol): -1462.953147294
Atomization enthalpy at 298.15 K (kcal/mol): -1471.250071292
Atomization free energy at 298.15 K (kcal/mol): -1353.7929366721