Molecule SMILES: CCC(=O)N(C)C(C)C
Rotational constants A, B, C (GHz): 2.93945, 0.92343, 0.8423
Dipole moment mu (Debye): 3.3092
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1559.2424
Zero-point vibrational energy (Hartree): 0.214709
Internal energy at 0 K (Hartree): -405.591874
Internal energy at 298.15 K (Hartree): -405.580233
Enthalpy at 298.15 K (Hartree): -405.579289
Free energy at 298.15 K (Hartree): -405.629392
Heat capacity at 298.15 K (cal/mol K): 41.196
Atomization energy at 0 K (kcal/mol): -2203.770819915
Atomization energy at 298.15 K (kcal/mol): -2217.7956460651
Atomization enthalpy at 298.15 K (kcal/mol): -2231.429534108
Atomization free energy at 298.15 K (kcal/mol): -2044.323293051