Molecule SMILES: CCCC(OC=N)C=O
Rotational constants A, B, C (GHz): 2.2801, 0.93317, 0.69582
Dipole moment mu (Debye): 4.2445
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1645.4691
Zero-point vibrational energy (Hartree): 0.167661
Internal energy at 0 K (Hartree): -440.293382
Internal energy at 298.15 K (Hartree): -440.282859
Enthalpy at 298.15 K (Hartree): -440.281915
Free energy at 298.15 K (Hartree): -440.330087
Heat capacity at 298.15 K (cal/mol K): 36.191
Atomization energy at 0 K (kcal/mol): -1880.4737905521
Atomization energy at 298.15 K (kcal/mol): -1891.645333279
Atomization enthalpy at 298.15 K (kcal/mol): -1902.9072373021
Atomization free energy at 298.15 K (kcal/mol): -1747.001998743