Molecule SMILES: O=CCC1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.11352, 1.39233, 0.99348
Dipole moment mu (Debye): 4.1624
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1207.113
Zero-point vibrational energy (Hartree): 0.132453
Internal energy at 0 K (Hartree): -458.955777
Internal energy at 298.15 K (Hartree): -458.946463
Enthalpy at 298.15 K (Hartree): -458.945519
Free energy at 298.15 K (Hartree): -458.991335
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1681.2371730161
Atomization energy at 298.15 K (kcal/mol): -1690.501715892
Atomization enthalpy at 298.15 K (kcal/mol): -1699.9846319
Atomization free energy at 298.15 K (kcal/mol): -1567.154154289