Molecule SMILES: OCC1CCC(CO)=C1
Rotational constants A, B, C (GHz): 2.41559, 1.06148, 0.79551
Dipole moment mu (Debye): 3.2328
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1469.2293
Zero-point vibrational energy (Hartree): 0.182348
Internal energy at 0 K (Hartree): -424.228928
Internal energy at 298.15 K (Hartree): -424.219127
Enthalpy at 298.15 K (Hartree): -424.218183
Free energy at 298.15 K (Hartree): -424.264264
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -1988.6324968101
Atomization energy at 298.15 K (kcal/mol): -2001.1462812881
Atomization enthalpy at 298.15 K (kcal/mol): -2013.001181316
Atomization free energy at 298.15 K (kcal/mol): -1847.9242712131