Molecule SMILES: CCC(=O)NC1(CC1)C
Rotational constants A, B, C (GHz): 3.5778, 0.86753, 0.84667
Dipole moment mu (Debye): 3.1862
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1531.2621
Zero-point vibrational energy (Hartree): 0.192303
Internal energy at 0 K (Hartree): -404.380126
Internal energy at 298.15 K (Hartree): -404.369631
Enthalpy at 298.15 K (Hartree): -404.368687
Free energy at 298.15 K (Hartree): -404.416418
Heat capacity at 298.15 K (cal/mol K): 38.251
Atomization energy at 0 K (kcal/mol): -2071.239664097
Atomization energy at 298.15 K (kcal/mol): -2084.2065100731
Atomization enthalpy at 298.15 K (kcal/mol): -2096.654406106
Atomization free energy at 298.15 K (kcal/mol): -1924.3937729711