Molecule SMILES: O=CC12CC(=O)C1CN2
Rotational constants A, B, C (GHz): 2.51264, 1.5449, 1.1317
Dipole moment mu (Debye): 2.9579
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1066.0275
Zero-point vibrational energy (Hartree): 0.123254
Internal energy at 0 K (Hartree): -437.868973
Internal energy at 298.15 K (Hartree): -437.861024
Enthalpy at 298.15 K (Hartree): -437.86008
Free energy at 298.15 K (Hartree): -437.90193
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1614.8385631991
Atomization energy at 298.15 K (kcal/mol): -1624.0711031161
Atomization enthalpy at 298.15 K (kcal/mol): -1632.961023119
Atomization free energy at 298.15 K (kcal/mol): -1505.7567912021