Molecule SMILES: CC1OC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.62814, 2.10573, 1.54747
Dipole moment mu (Debye): 5.1078
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 820.9746
Zero-point vibrational energy (Hartree): 0.119863
Internal energy at 0 K (Hartree): -399.820622
Internal energy at 298.15 K (Hartree): -399.813858
Enthalpy at 298.15 K (Hartree): -399.812914
Free energy at 298.15 K (Hartree): -399.851584
Heat capacity at 298.15 K (cal/mol K): 25.475
Atomization energy at 0 K (kcal/mol): -1488.3459264881
Atomization energy at 298.15 K (kcal/mol): -1497.432884317
Atomization enthalpy at 298.15 K (kcal/mol): -1505.730435824
Atomization free energy at 298.15 K (kcal/mol): -1387.139392441