Molecule SMILES: OCC1CCC1C=O
Rotational constants A, B, C (GHz): 2.72276, 1.73979, 1.16928
Dipole moment mu (Debye): 1.5423
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1028.2152
Zero-point vibrational energy (Hartree): 0.152562
Internal energy at 0 K (Hartree): -384.929581
Internal energy at 298.15 K (Hartree): -384.920974
Enthalpy at 298.15 K (Hartree): -384.920029
Free energy at 298.15 K (Hartree): -384.96329
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1704.980231049
Atomization energy at 298.15 K (kcal/mol): -1715.576975532
Atomization enthalpy at 298.15 K (kcal/mol): -1725.652887545
Atomization free energy at 298.15 K (kcal/mol): -1585.749128486