Molecule SMILES: CC1CN2CC2C(=O)C1
Rotational constants A, B, C (GHz): 2.34014, 1.58813, 1.055
Dipole moment mu (Debye): 2.952
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1172.0053
Zero-point vibrational energy (Hartree): 0.171879
Internal energy at 0 K (Hartree): -403.153558
Internal energy at 298.15 K (Hartree): -403.145251
Enthalpy at 298.15 K (Hartree): -403.144306
Free energy at 298.15 K (Hartree): -403.186435
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1929.408824899
Atomization energy at 298.15 K (kcal/mol): -1941.971555079
Atomization enthalpy at 298.15 K (kcal/mol): -1953.232831593
Atomization free energy at 298.15 K (kcal/mol): -1793.7909523101