Molecule SMILES: CN1CC2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.42918, 1.73743, 1.15196
Dipole moment mu (Debye): 2.4262
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1076.0975
Zero-point vibrational energy (Hartree): 0.147461
Internal energy at 0 K (Hartree): -439.070046
Internal energy at 298.15 K (Hartree): -439.061855
Enthalpy at 298.15 K (Hartree): -439.060911
Free energy at 298.15 K (Hartree): -439.103254
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -1740.671060442
Atomization energy at 298.15 K (kcal/mol): -1751.528848669
Atomization enthalpy at 298.15 K (kcal/mol): -1761.604760682
Atomization free energy at 298.15 K (kcal/mol): -1618.375831432