Molecule SMILES: COC1OCCC1C
Rotational constants A, B, C (GHz): 2.64063, 2.0173, 1.34666
Dipole moment mu (Debye): 0.618
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 994.5766
Zero-point vibrational energy (Hartree): 0.177308
Internal energy at 0 K (Hartree): -386.151082
Internal energy at 298.15 K (Hartree): -386.142433
Enthalpy at 298.15 K (Hartree): -386.141489
Free energy at 298.15 K (Hartree): -386.184301
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1843.631482144
Atomization energy at 298.15 K (kcal/mol): -1855.978976737
Atomization enthalpy at 298.15 K (kcal/mol): -1867.241508269
Atomization free energy at 298.15 K (kcal/mol): -1710.721938399