Molecule SMILES: CC12CCCN1CC2=O
Rotational constants A, B, C (GHz): 2.37645, 1.61344, 1.42258
Dipole moment mu (Debye): 2.3518
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1045.2917
Zero-point vibrational energy (Hartree): 0.171314
Internal energy at 0 K (Hartree): -403.161683
Internal energy at 298.15 K (Hartree): -403.15335
Enthalpy at 298.15 K (Hartree): -403.152405
Free energy at 298.15 K (Hartree): -403.194487
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -1934.507335524
Atomization energy at 298.15 K (kcal/mol): -1947.05375047
Atomization enthalpy at 298.15 K (kcal/mol): -1958.315026984
Atomization free energy at 298.15 K (kcal/mol): -1798.843654778