Molecule SMILES: C1COCCC(=C1)C=O
Rotational constants A, B, C (GHz): 3.14028, 1.15416, 0.89047
Dipole moment mu (Debye): 3.0075
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1288.6253
Zero-point vibrational energy (Hartree): 0.160266
Internal energy at 0 K (Hartree): -423.047903
Internal energy at 298.15 K (Hartree): -423.039634
Enthalpy at 298.15 K (Hartree): -423.03869
Free energy at 298.15 K (Hartree): -423.081058
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1875.3802999991
Atomization energy at 298.15 K (kcal/mol): -1887.078322777
Atomization enthalpy at 298.15 K (kcal/mol): -1897.747230795
Atomization free energy at 298.15 K (kcal/mol): -1746.6744390451