Molecule SMILES: C1CNC2(C1=O)COC2
Rotational constants A, B, C (GHz): 2.73593, 1.53478, 1.18109
Dipole moment mu (Debye): 3.585
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1070.7532
Zero-point vibrational energy (Hartree): 0.148639
Internal energy at 0 K (Hartree): -439.076391
Internal energy at 298.15 K (Hartree): -439.068364
Enthalpy at 298.15 K (Hartree): -439.06742
Free energy at 298.15 K (Hartree): -439.109757
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1744.652605047
Atomization energy at 298.15 K (kcal/mol): -1755.61330475
Atomization enthalpy at 298.15 K (kcal/mol): -1765.6892167631
Atomization free energy at 298.15 K (kcal/mol): -1622.456522459