Molecule SMILES: CN1CCC1(C)C=O
Rotational constants A, B, C (GHz): 2.32679, 1.96227, 1.83961
Dipole moment mu (Debye): 1.7634
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 907.6173
Zero-point vibrational energy (Hartree): 0.163197
Internal energy at 0 K (Hartree): -365.048723
Internal energy at 298.15 K (Hartree): -365.039854
Enthalpy at 298.15 K (Hartree): -365.03891
Free energy at 298.15 K (Hartree): -365.081973
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1767.471969832
Atomization energy at 298.15 K (kcal/mol): -1778.792859701
Atomization enthalpy at 298.15 K (kcal/mol): -1789.462395228
Atomization free energy at 298.15 K (kcal/mol): -1641.215276505