Molecule SMILES: CC1(O)CCC2OCC12
Rotational constants A, B, C (GHz): 2.5963, 1.5855, 1.2994
Dipole moment mu (Debye): 2.0056
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1068.5538
Zero-point vibrational energy (Hartree): 0.183099
Internal energy at 0 K (Hartree): -424.227363
Internal energy at 298.15 K (Hartree): -424.218946
Enthalpy at 298.15 K (Hartree): -424.218002
Free energy at 298.15 K (Hartree): -424.259781
Heat capacity at 298.15 K (cal/mol K): 33.614
Atomization energy at 0 K (kcal/mol): -1987.6504452251
Atomization energy at 298.15 K (kcal/mol): -2001.0327021591
Atomization enthalpy at 298.15 K (kcal/mol): -2012.887602187
Atomization free energy at 298.15 K (kcal/mol): -1845.1111483661