Molecule SMILES: CC1NC1(C)CC(C)=O
Rotational constants A, B, C (GHz): 3.63049, 0.87144, 0.84896
Dipole moment mu (Debye): 3.7382
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1512.2246
Zero-point vibrational energy (Hartree): 0.190688
Internal energy at 0 K (Hartree): -404.354813
Internal energy at 298.15 K (Hartree): -404.343992
Enthalpy at 298.15 K (Hartree): -404.343048
Free energy at 298.15 K (Hartree): -404.391336
Heat capacity at 298.15 K (cal/mol K): 38.865
Atomization energy at 0 K (kcal/mol): -2055.35552878
Atomization energy at 298.15 K (kcal/mol): -2068.1178068221
Atomization enthalpy at 298.15 K (kcal/mol): -2080.565702855
Atomization free energy at 298.15 K (kcal/mol): -1908.6545922331