Molecule SMILES: CC(C=O)C1OCC1O
Rotational constants A, B, C (GHz): 2.6732, 1.20707, 0.91611
Dipole moment mu (Debye): 4.299
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1280.0003
Zero-point vibrational energy (Hartree): 0.156488
Internal energy at 0 K (Hartree): -460.146113
Internal energy at 298.15 K (Hartree): -460.136246
Enthalpy at 298.15 K (Hartree): -460.135302
Free energy at 298.15 K (Hartree): -460.181898
Heat capacity at 298.15 K (cal/mol K): 34.517
Atomization energy at 0 K (kcal/mol): -1800.3321061261
Atomization energy at 298.15 K (kcal/mol): -1811.0267420131
Atomization enthalpy at 298.15 K (kcal/mol): -1821.6956500311
Atomization free energy at 298.15 K (kcal/mol): -1673.02057017