Molecule SMILES: CC(C)(COC)NC=O
Rotational constants A, B, C (GHz): 3.83531, 0.81944, 0.79855
Dipole moment mu (Debye): 4.5221
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1542.7142
Zero-point vibrational energy (Hartree): 0.191117
Internal energy at 0 K (Hartree): -441.505098
Internal energy at 298.15 K (Hartree): -441.493959
Enthalpy at 298.15 K (Hartree): -441.493015
Free energy at 298.15 K (Hartree): -441.541416
Heat capacity at 298.15 K (cal/mol K): 39.513
Atomization energy at 0 K (kcal/mol): -2012.984866082
Atomization energy at 298.15 K (kcal/mol): -2025.5469687531
Atomization enthalpy at 298.15 K (kcal/mol): -2037.994864786
Atomization free energy at 298.15 K (kcal/mol): -1865.8992665181