Molecule SMILES: C1CC12CC(=O)OC=N2
Rotational constants A, B, C (GHz): 3.14673, 1.45302, 1.12616
Dipole moment mu (Debye): 2.3689
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1063.4025
Zero-point vibrational energy (Hartree): 0.125196
Internal energy at 0 K (Hartree): -437.920473
Internal energy at 298.15 K (Hartree): -437.913128
Enthalpy at 298.15 K (Hartree): -437.912184
Free energy at 298.15 K (Hartree): -437.952522
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1647.1552766991
Atomization energy at 298.15 K (kcal/mol): -1656.7668320521
Atomization enthalpy at 298.15 K (kcal/mol): -1665.656752055
Atomization free energy at 298.15 K (kcal/mol): -1537.50372653