Molecule SMILES: CCC12CC1CCOC2
Rotational constants A, B, C (GHz): 3.01601, 1.23123, 1.03875
Dipole moment mu (Debye): 1.3261
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1272.3017
Zero-point vibrational energy (Hartree): 0.207546
Internal energy at 0 K (Hartree): -388.291081
Internal energy at 298.15 K (Hartree): -388.282278
Enthalpy at 298.15 K (Hartree): -388.281334
Free energy at 298.15 K (Hartree): -388.32435
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -2163.9672965361
Atomization energy at 298.15 K (kcal/mol): -2178.8850679931
Atomization enthalpy at 298.15 K (kcal/mol): -2191.925960031
Atomization free energy at 298.15 K (kcal/mol): -2008.8470717361