Molecule SMILES: O=CCCN1CC1C=O
Rotational constants A, B, C (GHz): 4.03182, 0.64584, 0.59207
Dipole moment mu (Debye): 1.561
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1803.9566
Zero-point vibrational energy (Hartree): 0.14453
Internal energy at 0 K (Hartree): -439.063254
Internal energy at 298.15 K (Hartree): -439.053662
Enthalpy at 298.15 K (Hartree): -439.052718
Free energy at 298.15 K (Hartree): -439.099498
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1736.409019314
Atomization energy at 298.15 K (kcal/mol): -1746.387667432
Atomization enthalpy at 298.15 K (kcal/mol): -1756.463579445
Atomization free energy at 298.15 K (kcal/mol): -1616.018907628