Molecule SMILES: CCC1NC1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.94344, 0.98259, 0.86791
Dipole moment mu (Debye): 2.5726
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1470.212
Zero-point vibrational energy (Hartree): 0.191789
Internal energy at 0 K (Hartree): -404.3613
Internal energy at 298.15 K (Hartree): -404.350688
Enthalpy at 298.15 K (Hartree): -404.349744
Free energy at 298.15 K (Hartree): -404.397153
Heat capacity at 298.15 K (cal/mol K): 38.417
Atomization energy at 0 K (kcal/mol): -2059.4261796631
Atomization energy at 298.15 K (kcal/mol): -2072.3196070861
Atomization enthalpy at 298.15 K (kcal/mol): -2084.767503119
Atomization free energy at 298.15 K (kcal/mol): -1912.304812086