Molecule SMILES: CCC(C)OCC(N)=O
Rotational constants A, B, C (GHz): 2.3969, 1.01975, 0.78947
Dipole moment mu (Debye): 3.3806
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1512.759
Zero-point vibrational energy (Hartree): 0.191871
Internal energy at 0 K (Hartree): -441.522644
Internal energy at 298.15 K (Hartree): -441.511687
Enthalpy at 298.15 K (Hartree): -441.510743
Free energy at 298.15 K (Hartree): -441.559336
Heat capacity at 298.15 K (cal/mol K): 39.53
Atomization energy at 0 K (kcal/mol): -2023.9951389961
Atomization energy at 298.15 K (kcal/mol): -2036.671448305
Atomization enthalpy at 298.15 K (kcal/mol): -2049.119344338
Atomization free energy at 298.15 K (kcal/mol): -1877.144227798