Molecule SMILES: CC1(O)C2C1C1OCC21
Rotational constants A, B, C (GHz): 3.30522, 1.53311, 1.36309
Dipole moment mu (Debye): 2.5149
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1009.6351
Zero-point vibrational energy (Hartree): 0.159788
Internal energy at 0 K (Hartree): -422.960089
Internal energy at 298.15 K (Hartree): -422.952596
Enthalpy at 298.15 K (Hartree): -422.951652
Free energy at 298.15 K (Hartree): -422.99146
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1820.2762246731
Atomization energy at 298.15 K (kcal/mol): -1832.4611944351
Atomization enthalpy at 298.15 K (kcal/mol): -1843.1301024531
Atomization free energy at 298.15 K (kcal/mol): -1690.450887663