Molecule SMILES: OCC1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.36522, 1.406, 1.35193
Dipole moment mu (Debye): 3.3637
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 978.1649
Zero-point vibrational energy (Hartree): 0.128147
Internal energy at 0 K (Hartree): -420.863287
Internal energy at 298.15 K (Hartree): -420.85475
Enthalpy at 298.15 K (Hartree): -420.853806
Free energy at 298.15 K (Hartree): -420.896364
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1527.0469165541
Atomization energy at 298.15 K (kcal/mol): -1535.9098536701
Atomization enthalpy at 298.15 K (kcal/mol): -1544.8004011821
Atomization free energy at 298.15 K (kcal/mol): -1420.534166403