Molecule SMILES: CCCC(C)(O)C(N)=O
Rotational constants A, B, C (GHz): 2.63493, 0.94371, 0.87414
Dipole moment mu (Debye): 2.5691
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1484.8204
Zero-point vibrational energy (Hartree): 0.19171
Internal energy at 0 K (Hartree): -441.533304
Internal energy at 298.15 K (Hartree): -441.522246
Enthalpy at 298.15 K (Hartree): -441.521301
Free energy at 298.15 K (Hartree): -441.569442
Heat capacity at 298.15 K (cal/mol K): 40.684
Atomization energy at 0 K (kcal/mol): -2030.6843849361
Atomization energy at 298.15 K (kcal/mol): -2043.297315836
Atomization enthalpy at 298.15 K (kcal/mol): -2055.74458436
Atomization free energy at 298.15 K (kcal/mol): -1883.485833752