Molecule SMILES: CCC1COCC2OC12
Rotational constants A, B, C (GHz): 2.97014, 1.25723, 0.97874
Dipole moment mu (Debye): 1.0779
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1265.4245
Zero-point vibrational energy (Hartree): 0.183595
Internal energy at 0 K (Hartree): -424.215288
Internal energy at 298.15 K (Hartree): -424.206722
Enthalpy at 298.15 K (Hartree): -424.205777
Free energy at 298.15 K (Hartree): -424.248647
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1980.0732740501
Atomization energy at 298.15 K (kcal/mol): -1993.3620321431
Atomization enthalpy at 298.15 K (kcal/mol): -2005.2163046621
Atomization free energy at 298.15 K (kcal/mol): -1838.12446316