Molecule SMILES: CCC(CC)CNC=O
Rotational constants A, B, C (GHz): 2.80055, 0.88452, 0.76087
Dipole moment mu (Debye): 3.5873
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1606.4764
Zero-point vibrational energy (Hartree): 0.216525
Internal energy at 0 K (Hartree): -405.587556
Internal energy at 298.15 K (Hartree): -405.576443
Enthalpy at 298.15 K (Hartree): -405.575499
Free energy at 298.15 K (Hartree): -405.624565
Heat capacity at 298.15 K (cal/mol K): 39.783
Atomization energy at 0 K (kcal/mol): -2201.0612360531
Atomization energy at 298.15 K (kcal/mol): -2215.4173869551
Atomization enthalpy at 298.15 K (kcal/mol): -2229.051274998
Atomization free energy at 298.15 K (kcal/mol): -2041.2943071081