Molecule SMILES: OCC1(O)C2CCC12O
Rotational constants A, B, C (GHz): 2.30571, 1.46454, 1.24387
Dipole moment mu (Debye): 1.4052
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1102.7408
Zero-point vibrational energy (Hartree): 0.158607
Internal energy at 0 K (Hartree): -460.117971
Internal energy at 298.15 K (Hartree): -460.109276
Enthalpy at 298.15 K (Hartree): -460.108331
Free energy at 298.15 K (Hartree): -460.150814
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1782.6727478481
Atomization energy at 298.15 K (kcal/mol): -1794.102824283
Atomization enthalpy at 298.15 K (kcal/mol): -1804.771104792
Atomization free energy at 298.15 K (kcal/mol): -1653.515080414