Molecule SMILES: COC(C)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.74252, 0.99727, 0.87524
Dipole moment mu (Debye): 2.5134
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1440.9643
Zero-point vibrational energy (Hartree): 0.190933
Internal energy at 0 K (Hartree): -441.519179
Internal energy at 298.15 K (Hartree): -441.507528
Enthalpy at 298.15 K (Hartree): -441.506584
Free energy at 298.15 K (Hartree): -441.557226
Heat capacity at 298.15 K (cal/mol K): 40.48
Atomization energy at 0 K (kcal/mol): -2021.8208203111
Atomization energy at 298.15 K (kcal/mol): -2034.0616383741
Atomization enthalpy at 298.15 K (kcal/mol): -2046.509534407
Atomization free energy at 298.15 K (kcal/mol): -1875.8201838081