Molecule SMILES: OCC(O)C1CC1O
Rotational constants A, B, C (GHz): 4.01322, 1.2393, 1.04926
Dipole moment mu (Debye): 3.9446
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1126.7942
Zero-point vibrational energy (Hartree): 0.152808
Internal energy at 0 K (Hartree): -422.048222
Internal energy at 298.15 K (Hartree): -422.039459
Enthalpy at 298.15 K (Hartree): -422.038515
Free energy at 298.15 K (Hartree): -422.081534
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1642.7526735551
Atomization energy at 298.15 K (kcal/mol): -1653.2508991251
Atomization enthalpy at 298.15 K (kcal/mol): -1663.327438647
Atomization free energy at 298.15 K (kcal/mol): -1523.016426247