Molecule SMILES: CCC12CCC1(C)OC2
Rotational constants A, B, C (GHz): 2.4505, 1.29755, 1.25911
Dipole moment mu (Debye): 1.754
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1209.6765
Zero-point vibrational energy (Hartree): 0.204639
Internal energy at 0 K (Hartree): -388.274876
Internal energy at 298.15 K (Hartree): -388.265303
Enthalpy at 298.15 K (Hartree): -388.264359
Free energy at 298.15 K (Hartree): -388.309084
Heat capacity at 298.15 K (cal/mol K): 36.444
Atomization energy at 0 K (kcal/mol): -2153.7985131911
Atomization energy at 298.15 K (kcal/mol): -2168.2331027181
Atomization enthalpy at 298.15 K (kcal/mol): -2181.273994756
Atomization free energy at 298.15 K (kcal/mol): -1999.2675193421