Molecule SMILES: CCC1(C)N2CC2C1=O
Rotational constants A, B, C (GHz): 2.28344, 1.50302, 1.31574
Dipole moment mu (Debye): 1.9061
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1109.8522
Zero-point vibrational energy (Hartree): 0.169438
Internal energy at 0 K (Hartree): -403.12822
Internal energy at 298.15 K (Hartree): -403.119038
Enthalpy at 298.15 K (Hartree): -403.118094
Free energy at 298.15 K (Hartree): -403.161966
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1913.509001857
Atomization energy at 298.15 K (kcal/mol): -1925.522661662
Atomization enthalpy at 298.15 K (kcal/mol): -1936.784565685
Atomization free energy at 298.15 K (kcal/mol): -1778.436434589