Molecule SMILES: O=CC1OC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.63531, 1.28693, 1.05938
Dipole moment mu (Debye): 2.7036
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1069.3367
Zero-point vibrational energy (Hartree): 0.100561
Internal energy at 0 K (Hartree): -473.83645
Internal energy at 298.15 K (Hartree): -473.829029
Enthalpy at 298.15 K (Hartree): -473.828085
Free energy at 298.15 K (Hartree): -473.869163
Heat capacity at 298.15 K (cal/mol K): 26.743
Atomization energy at 0 K (kcal/mol): -1458.0968551431
Atomization energy at 298.15 K (kcal/mol): -1465.882986815
Atomization enthalpy at 298.15 K (kcal/mol): -1473.586914808
Atomization free energy at 298.15 K (kcal/mol): -1361.97690905