Molecule SMILES: COC(C)CC(N)=O
Rotational constants A, B, C (GHz): 3.27968, 1.30896, 1.00382
Dipole moment mu (Debye): 4.1481
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1184.5049
Zero-point vibrational energy (Hartree): 0.163717
Internal energy at 0 K (Hartree): -402.232535
Internal energy at 298.15 K (Hartree): -402.222842
Enthalpy at 298.15 K (Hartree): -402.221898
Free energy at 298.15 K (Hartree): -402.267699
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -1746.1398013771
Atomization energy at 298.15 K (kcal/mol): -1756.9429963211
Atomization enthalpy at 298.15 K (kcal/mol): -1767.612531848
Atomization free energy at 298.15 K (kcal/mol): -1620.8281366041