Molecule SMILES: C1OC2C3CC12CCC3
Rotational constants A, B, C (GHz): 2.71278, 1.73218, 1.54808
Dipole moment mu (Debye): 1.8861
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 982.2554
Zero-point vibrational energy (Hartree): 0.18555
Internal energy at 0 K (Hartree): -386.984475
Internal energy at 298.15 K (Hartree): -386.977459
Enthalpy at 298.15 K (Hartree): -386.976515
Free energy at 298.15 K (Hartree): -387.015367
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1971.911891996
Atomization energy at 298.15 K (kcal/mol): -1986.173916548
Atomization enthalpy at 298.15 K (kcal/mol): -1998.028816576
Atomization free energy at 298.15 K (kcal/mol): -1828.671040075