Molecule SMILES: CC(C)N(C)C=O
Rotational constants A, B, C (GHz): 4.36429, 1.60886, 1.59531
Dipole moment mu (Debye): 3.9248
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 890.2583
Zero-point vibrational energy (Hartree): 0.158641
Internal energy at 0 K (Hartree): -327.010026
Internal energy at 298.15 K (Hartree): -327.001322
Enthalpy at 298.15 K (Hartree): -327.000378
Free energy at 298.15 K (Hartree): -327.043349
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1647.037305007
Atomization energy at 298.15 K (kcal/mol): -1657.572553608
Atomization enthalpy at 298.15 K (kcal/mol): -1667.649720639
Atomization free energy at 298.15 K (kcal/mol): -1529.953538242