Molecule SMILES: OCC1CC(O)C1O
Rotational constants A, B, C (GHz): 3.93874, 1.31383, 1.11865
Dipole moment mu (Debye): 1.8138
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1074.2267
Zero-point vibrational energy (Hartree): 0.152744
Internal energy at 0 K (Hartree): -422.050108
Internal energy at 298.15 K (Hartree): -422.041226
Enthalpy at 298.15 K (Hartree): -422.040282
Free energy at 298.15 K (Hartree): -422.08376
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1643.9361555291
Atomization energy at 298.15 K (kcal/mol): -1654.3597075281
Atomization enthalpy at 298.15 K (kcal/mol): -1664.43624705
Atomization free energy at 298.15 K (kcal/mol): -1524.4132612811