Molecule SMILES: CCC1(CC2CC12)OC
Rotational constants A, B, C (GHz): 2.3307, 1.40788, 1.14321
Dipole moment mu (Debye): 1.001
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1225.5756
Zero-point vibrational energy (Hartree): 0.204618
Internal energy at 0 K (Hartree): -388.253916
Internal energy at 298.15 K (Hartree): -388.244338
Enthalpy at 298.15 K (Hartree): -388.243394
Free energy at 298.15 K (Hartree): -388.287897
Heat capacity at 298.15 K (cal/mol K): 36.755
Atomization energy at 0 K (kcal/mol): -2140.6459245511
Atomization energy at 298.15 K (kcal/mol): -2155.0773765331
Atomization enthalpy at 298.15 K (kcal/mol): -2168.118268571
Atomization free energy at 298.15 K (kcal/mol): -1985.9724861591