Molecule SMILES: CC(C)C1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 1.85753, 1.48756, 1.2893
Dipole moment mu (Debye): 3.2814
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1188.7961
Zero-point vibrational energy (Hartree): 0.192718
Internal energy at 0 K (Hartree): -404.379394
Internal energy at 298.15 K (Hartree): -404.369
Enthalpy at 298.15 K (Hartree): -404.368056
Free energy at 298.15 K (Hartree): -404.415102
Heat capacity at 298.15 K (cal/mol K): 38.877
Atomization energy at 0 K (kcal/mol): -2070.7803275091
Atomization energy at 298.15 K (kcal/mol): -2083.8105518941
Atomization enthalpy at 298.15 K (kcal/mol): -2096.258447927
Atomization free energy at 298.15 K (kcal/mol): -1923.5679711271