Molecule SMILES: CC(C)C1N(C)CC1=O
Rotational constants A, B, C (GHz): 2.0624, 1.38694, 1.05029
Dipole moment mu (Debye): 2.5299
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1285.8136
Zero-point vibrational energy (Hartree): 0.191473
Internal energy at 0 K (Hartree): -404.349658
Internal energy at 298.15 K (Hartree): -404.339469
Enthalpy at 298.15 K (Hartree): -404.338525
Free energy at 298.15 K (Hartree): -404.38471
Heat capacity at 298.15 K (cal/mol K): 37.405
Atomization energy at 0 K (kcal/mol): -2052.120719885
Atomization energy at 298.15 K (kcal/mol): -2065.2795836151
Atomization enthalpy at 298.15 K (kcal/mol): -2077.727479648
Atomization free energy at 298.15 K (kcal/mol): -1904.496717599