Molecule SMILES: CCC1CC2(C1)COC2
Rotational constants A, B, C (GHz): 4.72805, 0.79166, 0.7778
Dipole moment mu (Debye): 2.0641
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1589.409
Zero-point vibrational energy (Hartree): 0.205436
Internal energy at 0 K (Hartree): -388.263951
Internal energy at 298.15 K (Hartree): -388.254524
Enthalpy at 298.15 K (Hartree): -388.25358
Free energy at 298.15 K (Hartree): -388.299119
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -2146.9429773661
Atomization energy at 298.15 K (kcal/mol): -2161.4691832071
Atomization enthalpy at 298.15 K (kcal/mol): -2174.510075245
Atomization free energy at 298.15 K (kcal/mol): -1993.0143921571