Molecule SMILES: CC1OCC2C1C2(C)C
Rotational constants A, B, C (GHz): 2.78594, 1.28914, 1.17598
Dipole moment mu (Debye): 1.4237
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1219.0971
Zero-point vibrational energy (Hartree): 0.205418
Internal energy at 0 K (Hartree): -388.29789
Internal energy at 298.15 K (Hartree): -388.288518
Enthalpy at 298.15 K (Hartree): -388.287574
Free energy at 298.15 K (Hartree): -388.331257
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -2168.240005317
Atomization energy at 298.15 K (kcal/mol): -2182.800724153
Atomization enthalpy at 298.15 K (kcal/mol): -2195.841616191
Atomization free energy at 298.15 K (kcal/mol): -2013.181276399