Molecule SMILES: OC(C1CC1)C1CCC1
Rotational constants A, B, C (GHz): 3.46375, 0.92388, 0.85246
Dipole moment mu (Debye): 1.5078
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1482.2027
Zero-point vibrational energy (Hartree): 0.205794
Internal energy at 0 K (Hartree): -388.264198
Internal energy at 298.15 K (Hartree): -388.254579
Enthalpy at 298.15 K (Hartree): -388.253635
Free energy at 298.15 K (Hartree): -388.2992
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -2147.0979720891
Atomization energy at 298.15 K (kcal/mol): -2161.5036962021
Atomization enthalpy at 298.15 K (kcal/mol): -2174.54458824
Atomization free energy at 298.15 K (kcal/mol): -1993.065220386