Molecule SMILES: C1CC23C1(CC2)CC3
Rotational constants A, B, C (GHz): 2.60953, 2.60914, 2.17757
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 799.5256
Zero-point vibrational energy (Hartree): 0.178374
Internal energy at 0 K (Hartree): -311.80701
Internal energy at 298.15 K (Hartree): -311.800051
Enthalpy at 298.15 K (Hartree): -311.799107
Free energy at 298.15 K (Hartree): -311.838003
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1901.074911022
Atomization energy at 298.15 K (kcal/mol): -1914.4841508431
Atomization enthalpy at 298.15 K (kcal/mol): -1925.746682375
Atomization free energy at 298.15 K (kcal/mol): -1767.2805795871