Molecule SMILES: CC1OCC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.03293, 1.51359, 1.14856
Dipole moment mu (Debye): 3.8352
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1076.7553
Zero-point vibrational energy (Hartree): 0.148266
Internal energy at 0 K (Hartree): -439.085149
Internal energy at 298.15 K (Hartree): -439.077175
Enthalpy at 298.15 K (Hartree): -439.076231
Free energy at 298.15 K (Hartree): -439.117728
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1750.1483288691
Atomization energy at 298.15 K (kcal/mol): -1761.142286549
Atomization enthalpy at 298.15 K (kcal/mol): -1771.218198562
Atomization free energy at 298.15 K (kcal/mol): -1627.458396698