Molecule SMILES: CCC(C)N(C)C(C)=O
Rotational constants A, B, C (GHz): 2.01289, 1.14754, 1.07527
Dipole moment mu (Debye): 3.386
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1381.8698
Zero-point vibrational energy (Hartree): 0.214821
Internal energy at 0 K (Hartree): -405.591052
Internal energy at 298.15 K (Hartree): -405.57949
Enthalpy at 298.15 K (Hartree): -405.578546
Free energy at 298.15 K (Hartree): -405.628165
Heat capacity at 298.15 K (cal/mol K): 41.141
Atomization energy at 0 K (kcal/mol): -2203.255007517
Atomization energy at 298.15 K (kcal/mol): -2217.3294068781
Atomization enthalpy at 298.15 K (kcal/mol): -2230.963294921
Atomization free energy at 298.15 K (kcal/mol): -2043.5533395081