Molecule SMILES: CN1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 3.99417, 1.85619, 1.42543
Dipole moment mu (Debye): 4.624
Isotropic polarizability alpha (Bohr^3): 61.67
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 866.8024
Zero-point vibrational energy (Hartree): 0.11902
Internal energy at 0 K (Hartree): -399.781983
Internal energy at 298.15 K (Hartree): -399.775056
Enthalpy at 298.15 K (Hartree): -399.774112
Free energy at 298.15 K (Hartree): -399.813214
Heat capacity at 298.15 K (cal/mol K): 25.592
Atomization energy at 0 K (kcal/mol): -1464.0996062371
Atomization energy at 298.15 K (kcal/mol): -1473.084280099
Atomization enthalpy at 298.15 K (kcal/mol): -1481.381831606
Atomization free energy at 298.15 K (kcal/mol): -1363.061872111