Molecule SMILES: CC(=O)C1=CN2CC2C1
Rotational constants A, B, C (GHz): 3.90349, 1.1327, 0.94831
Dipole moment mu (Debye): 3.6725
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1242.7487
Zero-point vibrational energy (Hartree): 0.147639
Internal energy at 0 K (Hartree): -401.952941
Internal energy at 298.15 K (Hartree): -401.944698
Enthalpy at 298.15 K (Hartree): -401.943754
Free energy at 298.15 K (Hartree): -401.986192
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1803.8624717601
Atomization energy at 298.15 K (kcal/mol): -1814.688257028
Atomization enthalpy at 298.15 K (kcal/mol): -1824.764169041
Atomization free energy at 298.15 K (kcal/mol): -1681.850249309