Molecule SMILES: CCC1C2OCOC1C2
Rotational constants A, B, C (GHz): 2.72292, 1.38592, 1.3408
Dipole moment mu (Debye): 1.4506
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1109.3485
Zero-point vibrational energy (Hartree): 0.184205
Internal energy at 0 K (Hartree): -424.206314
Internal energy at 298.15 K (Hartree): -424.198187
Enthalpy at 298.15 K (Hartree): -424.197243
Free energy at 298.15 K (Hartree): -424.239156
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1974.4420082841
Atomization energy at 298.15 K (kcal/mol): -1988.0062428281
Atomization enthalpy at 298.15 K (kcal/mol): -1999.8611428561
Atomization free energy at 298.15 K (kcal/mol): -1832.168775241