Molecule SMILES: C1CC12CC(C2)CCO
Rotational constants A, B, C (GHz): 5.39258, 0.65892, 0.63917
Dipole moment mu (Debye): 1.3679
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1819.7552
Zero-point vibrational energy (Hartree): 0.205155
Internal energy at 0 K (Hartree): -388.261547
Internal energy at 298.15 K (Hartree): -388.251798
Enthalpy at 298.15 K (Hartree): -388.250854
Free energy at 298.15 K (Hartree): -388.296846
Heat capacity at 298.15 K (cal/mol K): 36.581
Atomization energy at 0 K (kcal/mol): -2145.4344457301
Atomization energy at 298.15 K (kcal/mol): -2159.758593673
Atomization enthalpy at 298.15 K (kcal/mol): -2172.799485711
Atomization free energy at 298.15 K (kcal/mol): -1991.5880642