Molecule SMILES: CC(C)CC(=O)NC=O
Rotational constants A, B, C (GHz): 4.346, 0.72543, 0.67659
Dipole moment mu (Debye): 5.3524
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1708.6302
Zero-point vibrational energy (Hartree): 0.168321
Internal energy at 0 K (Hartree): -440.347077
Internal energy at 298.15 K (Hartree): -440.336573
Enthalpy at 298.15 K (Hartree): -440.335629
Free energy at 298.15 K (Hartree): -440.383928
Heat capacity at 298.15 K (cal/mol K): 36.66
Atomization energy at 0 K (kcal/mol): -1914.1678863071
Atomization energy at 298.15 K (kcal/mol): -1925.351351705
Atomization enthalpy at 298.15 K (kcal/mol): -1936.613255728
Atomization free energy at 298.15 K (kcal/mol): -1780.7877108121