Molecule SMILES: OCC1CC(O)CC1=O
Rotational constants A, B, C (GHz): 3.273, 1.06046, 0.84342
Dipole moment mu (Debye): 3.5954
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1340.235
Zero-point vibrational energy (Hartree): 0.158996
Internal energy at 0 K (Hartree): -460.190805
Internal energy at 298.15 K (Hartree): -460.181915
Enthalpy at 298.15 K (Hartree): -460.180971
Free energy at 298.15 K (Hartree): -460.224607
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1828.3767383541
Atomization energy at 298.15 K (kcal/mol): -1839.684450534
Atomization enthalpy at 298.15 K (kcal/mol): -1850.353358552
Atomization free energy at 298.15 K (kcal/mol): -1699.8208520511