Molecule SMILES: O=CC12CC(CC1=O)N2
Rotational constants A, B, C (GHz): 2.61652, 1.67642, 1.25945
Dipole moment mu (Debye): 3.9236
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 998.4452
Zero-point vibrational energy (Hartree): 0.124649
Internal energy at 0 K (Hartree): -437.87906
Internal energy at 298.15 K (Hartree): -437.8715
Enthalpy at 298.15 K (Hartree): -437.870556
Free energy at 298.15 K (Hartree): -437.911754
Heat capacity at 298.15 K (cal/mol K): 28.368
Atomization energy at 0 K (kcal/mol): -1621.1682464821
Atomization energy at 298.15 K (kcal/mol): -1630.6448874001
Atomization enthalpy at 298.15 K (kcal/mol): -1639.534807403
Atomization free energy at 298.15 K (kcal/mol): -1511.9214396181