Molecule SMILES: CCCC(=N)OC(N)=O
Rotational constants A, B, C (GHz): 4.64293, 0.70585, 0.61975
Dipole moment mu (Debye): 4.237
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1792.7114
Zero-point vibrational energy (Hartree): 0.157364
Internal energy at 0 K (Hartree): -456.406866
Internal energy at 298.15 K (Hartree): -456.396371
Enthalpy at 298.15 K (Hartree): -456.395426
Free energy at 298.15 K (Hartree): -456.443763
Heat capacity at 298.15 K (cal/mol K): 36.433
Atomization energy at 0 K (kcal/mol): -1803.081850564
Atomization energy at 298.15 K (kcal/mol): -1813.38178329
Atomization enthalpy at 298.15 K (kcal/mol): -1824.050063799
Atomization free energy at 298.15 K (kcal/mol): -1676.1079144501