Molecule SMILES: CN1CC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.46894, 1.68554, 1.08695
Dipole moment mu (Debye): 4.4386
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1105.7202
Zero-point vibrational energy (Hartree): 0.147961
Internal energy at 0 K (Hartree): -439.08984
Internal energy at 298.15 K (Hartree): -439.081838
Enthalpy at 298.15 K (Hartree): -439.080894
Free energy at 298.15 K (Hartree): -439.122409
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1753.091973588
Atomization energy at 298.15 K (kcal/mol): -1764.068361016
Atomization enthalpy at 298.15 K (kcal/mol): -1774.144273029
Atomization free energy at 298.15 K (kcal/mol): -1630.395766327