Molecule SMILES: CCC1OC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.96527, 1.33364, 1.02783
Dipole moment mu (Debye): 5.0758
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1182.9558
Zero-point vibrational energy (Hartree): 0.148328
Internal energy at 0 K (Hartree): -439.10938
Internal energy at 298.15 K (Hartree): -439.10126
Enthalpy at 298.15 K (Hartree): -439.100315
Free energy at 298.15 K (Hartree): -439.142438
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1765.3534994481
Atomization energy at 298.15 K (kcal/mol): -1776.255840814
Atomization enthalpy at 298.15 K (kcal/mol): -1786.3311253181
Atomization free energy at 298.15 K (kcal/mol): -1642.964144088