Molecule SMILES: CCC1(O)C(C)NC1=O
Rotational constants A, B, C (GHz): 1.97918, 1.53687, 1.1649
Dipole moment mu (Debye): 2.6592
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1181.5309
Zero-point vibrational energy (Hartree): 0.168892
Internal energy at 0 K (Hartree): -440.314735
Internal energy at 298.15 K (Hartree): -440.304628
Enthalpy at 298.15 K (Hartree): -440.303684
Free energy at 298.15 K (Hartree): -440.349424
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -1893.8729902291
Atomization energy at 298.15 K (kcal/mol): -1905.3055767
Atomization enthalpy at 298.15 K (kcal/mol): -1916.567480723
Atomization free energy at 298.15 K (kcal/mol): -1759.136140276