Molecule SMILES: CC1(O)CC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.72415, 1.47912, 1.25017
Dipole moment mu (Debye): 4.7135
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1059.3789
Zero-point vibrational energy (Hartree): 0.146583
Internal energy at 0 K (Hartree): -439.092434
Internal energy at 298.15 K (Hartree): -439.084062
Enthalpy at 298.15 K (Hartree): -439.083118
Free energy at 298.15 K (Hartree): -439.125228
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1754.7197319341
Atomization energy at 298.15 K (kcal/mol): -1765.463941032
Atomization enthalpy at 298.15 K (kcal/mol): -1775.539853045
Atomization free energy at 298.15 K (kcal/mol): -1632.1647141981