Molecule SMILES: CC1(CCC1)OC2CC2
Rotational constants A, B, C (GHz): 3.68737, 0.98133, 0.92525
Dipole moment mu (Debye): 0.9969
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1404.15
Zero-point vibrational energy (Hartree): 0.20454
Internal energy at 0 K (Hartree): -388.261612
Internal energy at 298.15 K (Hartree): -388.252221
Enthalpy at 298.15 K (Hartree): -388.251277
Free energy at 298.15 K (Hartree): -388.295963
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -2145.4752338151
Atomization energy at 298.15 K (kcal/mol): -2160.0240299801
Atomization enthalpy at 298.15 K (kcal/mol): -2173.064922018
Atomization free energy at 298.15 K (kcal/mol): -1991.033973753