Molecule SMILES: CC(C)C(=O)NC(C)C
Rotational constants A, B, C (GHz): 2.99414, 0.82494, 0.76113
Dipole moment mu (Debye): 3.2641
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1691.1058
Zero-point vibrational energy (Hartree): 0.214894
Internal energy at 0 K (Hartree): -405.604624
Internal energy at 298.15 K (Hartree): -405.592966
Enthalpy at 298.15 K (Hartree): -405.592022
Free energy at 298.15 K (Hartree): -405.643435
Heat capacity at 298.15 K (cal/mol K): 41.545
Atomization energy at 0 K (kcal/mol): -2211.771559665
Atomization energy at 298.15 K (kcal/mol): -2225.785718162
Atomization enthalpy at 298.15 K (kcal/mol): -2239.419606205
Atomization free energy at 298.15 K (kcal/mol): -2053.135401938