Molecule SMILES: OC1CC2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.44416, 1.71055, 1.32482
Dipole moment mu (Debye): 2.7108
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1042.4461
Zero-point vibrational energy (Hartree): 0.185238
Internal energy at 0 K (Hartree): -424.219601
Internal energy at 298.15 K (Hartree): -424.211755
Enthalpy at 298.15 K (Hartree): -424.210811
Free energy at 298.15 K (Hartree): -424.251495
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1982.7797203671
Atomization energy at 298.15 K (kcal/mol): -1996.5202849401
Atomization enthalpy at 298.15 K (kcal/mol): -2008.375184968
Atomization free energy at 298.15 K (kcal/mol): -1839.9116087921