Molecule SMILES: CC1(CC1)N2CCC2=O
Rotational constants A, B, C (GHz): 2.64058, 1.33546, 1.13097
Dipole moment mu (Debye): 3.4514
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1184.9832
Zero-point vibrational energy (Hartree): 0.170532
Internal energy at 0 K (Hartree): -403.162775
Internal energy at 298.15 K (Hartree): -403.153767
Enthalpy at 298.15 K (Hartree): -403.152823
Free energy at 298.15 K (Hartree): -403.197158
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1935.192575352
Atomization energy at 298.15 K (kcal/mol): -1947.3154217231
Atomization enthalpy at 298.15 K (kcal/mol): -1958.577325746
Atomization free energy at 298.15 K (kcal/mol): -1800.519731317