Molecule SMILES: CC1(CN(CC1=O)C)C
Rotational constants A, B, C (GHz): 2.46032, 1.3637, 1.10869
Dipole moment mu (Debye): 2.6012
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1227.9893
Zero-point vibrational energy (Hartree): 0.192722
Internal energy at 0 K (Hartree): -404.37706
Internal energy at 298.15 K (Hartree): -404.367316
Enthalpy at 298.15 K (Hartree): -404.366371
Free energy at 298.15 K (Hartree): -404.411066
Heat capacity at 298.15 K (cal/mol K): 36.804
Atomization energy at 0 K (kcal/mol): -2069.315721503
Atomization energy at 298.15 K (kcal/mol): -2082.7538267381
Atomization enthalpy at 298.15 K (kcal/mol): -2095.201095262
Atomization free energy at 298.15 K (kcal/mol): -1921.035344803