Molecule SMILES: CN1C2CCOC(=O)C12
Rotational constants A, B, C (GHz): 2.17425, 1.92563, 1.34445
Dipole moment mu (Debye): 4.2282
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1004.6733
Zero-point vibrational energy (Hartree): 0.14903
Internal energy at 0 K (Hartree): -439.088888
Internal energy at 298.15 K (Hartree): -439.080978
Enthalpy at 298.15 K (Hartree): -439.080033
Free energy at 298.15 K (Hartree): -439.121391
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1752.49458502
Atomization energy at 298.15 K (kcal/mol): -1763.5287032761
Atomization enthalpy at 298.15 K (kcal/mol): -1773.60398778
Atomization free energy at 298.15 K (kcal/mol): -1629.756962165