Molecule SMILES: CN1CC(C2CC2)C1=O
Rotational constants A, B, C (GHz): 3.57861, 1.01766, 0.84268
Dipole moment mu (Debye): 3.407
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1410.0262
Zero-point vibrational energy (Hartree): 0.170955
Internal energy at 0 K (Hartree): -403.158992
Internal energy at 298.15 K (Hartree): -403.149713
Enthalpy at 298.15 K (Hartree): -403.148768
Free energy at 298.15 K (Hartree): -403.19385
Heat capacity at 298.15 K (cal/mol K): 33.294
Atomization energy at 0 K (kcal/mol): -1932.8187088051
Atomization energy at 298.15 K (kcal/mol): -1944.7715002371
Atomization enthalpy at 298.15 K (kcal/mol): -1956.032776751
Atomization free energy at 298.15 K (kcal/mol): -1798.443931545