Molecule SMILES: OCC1CCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.92361, 1.27003, 0.9236
Dipole moment mu (Debye): 4.0205
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0993
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 1218.5156
Zero-point vibrational energy (Hartree): 0.135635
Internal energy at 0 K (Hartree): -458.997892
Internal energy at 298.15 K (Hartree): -458.989478
Enthalpy at 298.15 K (Hartree): -458.988534
Free energy at 298.15 K (Hartree): -459.031378
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1707.6647145511
Atomization energy at 298.15 K (kcal/mol): -1717.4940155271
Atomization enthalpy at 298.15 K (kcal/mol): -1726.9769315351
Atomization free energy at 298.15 K (kcal/mol): -1592.2814971761