Molecule SMILES: CC(C)C(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.45593, 1.03008, 0.89124
Dipole moment mu (Debye): 3.9574
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1461.6548
Zero-point vibrational energy (Hartree): 0.215229
Internal energy at 0 K (Hartree): -405.585415
Internal energy at 298.15 K (Hartree): -405.574119
Enthalpy at 298.15 K (Hartree): -405.573175
Free energy at 298.15 K (Hartree): -405.622058
Heat capacity at 298.15 K (cal/mol K): 40.746
Atomization energy at 0 K (kcal/mol): -2199.7177392841
Atomization energy at 298.15 K (kcal/mol): -2213.9590560391
Atomization enthalpy at 298.15 K (kcal/mol): -2227.592944082
Atomization free energy at 298.15 K (kcal/mol): -2039.721142045