Molecule SMILES: CCC1(O)C2COCC12
Rotational constants A, B, C (GHz): 2.52928, 1.3975, 1.1859
Dipole moment mu (Debye): 1.2506
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1156.9953
Zero-point vibrational energy (Hartree): 0.182562
Internal energy at 0 K (Hartree): -424.215889
Internal energy at 298.15 K (Hartree): -424.206945
Enthalpy at 298.15 K (Hartree): -424.206
Free energy at 298.15 K (Hartree): -424.249188
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1980.4504069591
Atomization energy at 298.15 K (kcal/mol): -1993.5019666501
Atomization enthalpy at 298.15 K (kcal/mol): -2005.356239169
Atomization free energy at 298.15 K (kcal/mol): -1838.463945529