Molecule SMILES: CC12OC1CCC2CO
Rotational constants A, B, C (GHz): 2.42755, 1.40497, 1.03652
Dipole moment mu (Debye): 1.1586
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1218.0703
Zero-point vibrational energy (Hartree): 0.18226
Internal energy at 0 K (Hartree): -424.226975
Internal energy at 298.15 K (Hartree): -424.217828
Enthalpy at 298.15 K (Hartree): -424.216884
Free energy at 298.15 K (Hartree): -424.260704
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -1987.4069717331
Atomization energy at 298.15 K (kcal/mol): -2000.3311470971
Atomization enthalpy at 298.15 K (kcal/mol): -2012.186047125
Atomization free energy at 298.15 K (kcal/mol): -1845.690339173