Molecule SMILES: CC1(CC1)C(=O)N2CC2
Rotational constants A, B, C (GHz): 2.82541, 1.34001, 1.05805
Dipole moment mu (Debye): 2.5643
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1204.7788
Zero-point vibrational energy (Hartree): 0.169986
Internal energy at 0 K (Hartree): -403.138725
Internal energy at 298.15 K (Hartree): -403.129531
Enthalpy at 298.15 K (Hartree): -403.128587
Free energy at 298.15 K (Hartree): -403.173062
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -1920.1009839021
Atomization energy at 298.15 K (kcal/mol): -1932.107113599
Atomization enthalpy at 298.15 K (kcal/mol): -1943.369017622
Atomization free energy at 298.15 K (kcal/mol): -1785.3992744531