Molecule SMILES: CCCC(=O)NC(C)C
Rotational constants A, B, C (GHz): 3.92277, 0.62754, 0.61823
Dipole moment mu (Debye): 3.2414
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 2011.2692
Zero-point vibrational energy (Hartree): 0.215055
Internal energy at 0 K (Hartree): -405.603828
Internal energy at 298.15 K (Hartree): -405.592149
Enthalpy at 298.15 K (Hartree): -405.591205
Free energy at 298.15 K (Hartree): -405.643482
Heat capacity at 298.15 K (cal/mol K): 41
Atomization energy at 0 K (kcal/mol): -2211.2720625011
Atomization energy at 298.15 K (kcal/mol): -2225.2730433091
Atomization enthalpy at 298.15 K (kcal/mol): -2238.906931352
Atomization free energy at 298.15 K (kcal/mol): -2053.1648948611