Molecule SMILES: CCCC12CC1C(C)O2
Rotational constants A, B, C (GHz): 4.23659, 0.83185, 0.77783
Dipole moment mu (Debye): 1.3727
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1611.0101
Zero-point vibrational energy (Hartree): 0.204345
Internal energy at 0 K (Hartree): -388.265662
Internal energy at 298.15 K (Hartree): -388.255865
Enthalpy at 298.15 K (Hartree): -388.254921
Free energy at 298.15 K (Hartree): -388.300528
Heat capacity at 298.15 K (cal/mol K): 36.869
Atomization energy at 0 K (kcal/mol): -2148.0166452651
Atomization energy at 298.15 K (kcal/mol): -2162.3106727761
Atomization enthalpy at 298.15 K (kcal/mol): -2175.351564814
Atomization free energy at 298.15 K (kcal/mol): -1993.8985523381