Molecule SMILES: CCC1(CC=O)CN1
Rotational constants A, B, C (GHz): 3.19768, 1.34433, 1.08382
Dipole moment mu (Debye): 3.326
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1137.4255
Zero-point vibrational energy (Hartree): 0.163796
Internal energy at 0 K (Hartree): -365.048479
Internal energy at 298.15 K (Hartree): -365.039428
Enthalpy at 298.15 K (Hartree): -365.038484
Free energy at 298.15 K (Hartree): -365.083228
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1767.318857636
Atomization energy at 298.15 K (kcal/mol): -1778.5255408671
Atomization enthalpy at 298.15 K (kcal/mol): -1789.195076394
Atomization free energy at 298.15 K (kcal/mol): -1642.0028003001