Molecule SMILES: CN1C2CCC2(C)C1=O
Rotational constants A, B, C (GHz): 2.23744, 1.69521, 1.24676
Dipole moment mu (Debye): 3.5054
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1108.0318
Zero-point vibrational energy (Hartree): 0.170698
Internal energy at 0 K (Hartree): -403.16703
Internal energy at 298.15 K (Hartree): -403.157924
Enthalpy at 298.15 K (Hartree): -403.15698
Free energy at 298.15 K (Hartree): -403.200709
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -1937.862626147
Atomization energy at 298.15 K (kcal/mol): -1949.923976636
Atomization enthalpy at 298.15 K (kcal/mol): -1961.185880659
Atomization free energy at 298.15 K (kcal/mol): -1802.7480157761