Molecule SMILES: OCC1CC2CC12O
Rotational constants A, B, C (GHz): 2.99838, 1.87258, 1.44582
Dipole moment mu (Debye): 2.465
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 920.7484
Zero-point vibrational energy (Hartree): 0.153198
Internal energy at 0 K (Hartree): -384.898905
Internal energy at 298.15 K (Hartree): -384.890802
Enthalpy at 298.15 K (Hartree): -384.889858
Free energy at 298.15 K (Hartree): -384.931207
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1685.7307649651
Atomization energy at 298.15 K (kcal/mol): -1696.643773984
Atomization enthalpy at 298.15 K (kcal/mol): -1706.720313506
Atomization free energy at 298.15 K (kcal/mol): -1565.616757239