Molecule SMILES: OCC1C2CC2C1CO
Rotational constants A, B, C (GHz): 1.88515, 1.51567, 0.97075
Dipole moment mu (Debye): 2.1822
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1267.5928
Zero-point vibrational energy (Hartree): 0.182351
Internal energy at 0 K (Hartree): -424.177514
Internal energy at 298.15 K (Hartree): -424.16811
Enthalpy at 298.15 K (Hartree): -424.167166
Free energy at 298.15 K (Hartree): -424.211793
Heat capacity at 298.15 K (cal/mol K): 35.253
Atomization energy at 0 K (kcal/mol): -1956.369749084
Atomization energy at 298.15 K (kcal/mol): -1969.1326546351
Atomization enthalpy at 298.15 K (kcal/mol): -1980.987554663
Atomization free energy at 298.15 K (kcal/mol): -1814.998246474