Molecule SMILES: OCCCC12CC(C1)O2
Rotational constants A, B, C (GHz): 4.69052, 0.71855, 0.69773
Dipole moment mu (Debye): 2.4649
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1673.6642
Zero-point vibrational energy (Hartree): 0.181446
Internal energy at 0 K (Hartree): -424.155268
Internal energy at 298.15 K (Hartree): -424.146015
Enthalpy at 298.15 K (Hartree): -424.145071
Free energy at 298.15 K (Hartree): -424.190271
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -1942.41018387
Atomization energy at 298.15 K (kcal/mol): -1955.2678432801
Atomization enthalpy at 298.15 K (kcal/mol): -1967.122743308
Atomization free energy at 298.15 K (kcal/mol): -1801.492997776