Molecule SMILES: C1OC2CC3CCC12C3
Rotational constants A, B, C (GHz): 2.91719, 1.79001, 1.48924
Dipole moment mu (Debye): 1.864
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 970.1171
Zero-point vibrational energy (Hartree): 0.186908
Internal energy at 0 K (Hartree): -387.081432
Internal energy at 298.15 K (Hartree): -387.074697
Enthalpy at 298.15 K (Hartree): -387.073752
Free energy at 298.15 K (Hartree): -387.112099
Heat capacity at 298.15 K (cal/mol K): 29.008
Atomization energy at 0 K (kcal/mol): -2032.7532821091
Atomization energy at 298.15 K (kcal/mol): -2047.1916366901
Atomization enthalpy at 298.15 K (kcal/mol): -2059.045909209
Atomization free energy at 298.15 K (kcal/mol): -1889.371240663