Molecule SMILES: CCCN1C=CCC1=O
Rotational constants A, B, C (GHz): 3.22596, 1.01955, 0.82755
Dipole moment mu (Debye): 3.0958
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1441.4977
Zero-point vibrational energy (Hartree): 0.170926
Internal energy at 0 K (Hartree): -403.203326
Internal energy at 298.15 K (Hartree): -403.194095
Enthalpy at 298.15 K (Hartree): -403.19315
Free energy at 298.15 K (Hartree): -403.238394
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -1960.638692811
Atomization energy at 298.15 K (kcal/mol): -1972.6216046751
Atomization enthalpy at 298.15 K (kcal/mol): -1983.882881189
Atomization free energy at 298.15 K (kcal/mol): -1826.3956924411