Molecule SMILES: C1OC11CC2CCC1C2
Rotational constants A, B, C (GHz): 3.09775, 1.49879, 1.4047
Dipole moment mu (Debye): 1.8423
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1032.5011
Zero-point vibrational energy (Hartree): 0.185888
Internal energy at 0 K (Hartree): -387.096669
Internal energy at 298.15 K (Hartree): -387.089497
Enthalpy at 298.15 K (Hartree): -387.088553
Free energy at 298.15 K (Hartree): -387.128043
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -2042.3146367421
Atomization energy at 298.15 K (kcal/mol): -2056.47876989
Atomization enthalpy at 298.15 K (kcal/mol): -2068.333669918
Atomization free energy at 298.15 K (kcal/mol): -1899.376244159