Molecule SMILES: CN1CC2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.28456, 2.05527, 1.49334
Dipole moment mu (Debye): 3.7132
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 944.8389
Zero-point vibrational energy (Hartree): 0.150128
Internal energy at 0 K (Hartree): -439.118835
Internal energy at 298.15 K (Hartree): -439.111561
Enthalpy at 298.15 K (Hartree): -439.110617
Free energy at 298.15 K (Hartree): -439.150432
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1771.286597043
Atomization energy at 298.15 K (kcal/mol): -1782.7198110231
Atomization enthalpy at 298.15 K (kcal/mol): -1792.795723036
Atomization free energy at 298.15 K (kcal/mol): -1647.9804510341