Molecule SMILES: CC12CC(=O)N1CC2O
Rotational constants A, B, C (GHz): 2.24946, 1.66653, 1.38391
Dipole moment mu (Debye): 4.186
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1026.071
Zero-point vibrational energy (Hartree): 0.14655
Internal energy at 0 K (Hartree): -439.076606
Internal energy at 298.15 K (Hartree): -439.068132
Enthalpy at 298.15 K (Hartree): -439.067188
Free energy at 298.15 K (Hartree): -439.109508
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1744.7875194821
Atomization energy at 298.15 K (kcal/mol): -1755.467722662
Atomization enthalpy at 298.15 K (kcal/mol): -1765.543634675
Atomization free energy at 298.15 K (kcal/mol): -1622.3002727181