Molecule SMILES: CC1CN(C)C1=O
Rotational constants A, B, C (GHz): 4.21069, 2.31738, 1.65471
Dipole moment mu (Debye): 3.4935
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 784.9313
Zero-point vibrational energy (Hartree): 0.136523
Internal energy at 0 K (Hartree): -325.806369
Internal energy at 298.15 K (Hartree): -325.798669
Enthalpy at 298.15 K (Hartree): -325.797725
Free energy at 298.15 K (Hartree): -325.83824
Heat capacity at 298.15 K (cal/mol K): 26.697
Atomization energy at 0 K (kcal/mol): -1519.583324508
Atomization energy at 298.15 K (kcal/mol): -1528.971486657
Atomization enthalpy at 298.15 K (kcal/mol): -1537.862661678
Atomization free energy at 298.15 K (kcal/mol): -1414.959376447