Molecule SMILES: CC1(C)CCC2OC2C1
Rotational constants A, B, C (GHz): 2.71338, 1.37556, 1.23215
Dipole moment mu (Debye): 1.7362
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1160.3092
Zero-point vibrational energy (Hartree): 0.206653
Internal energy at 0 K (Hartree): -388.301342
Internal energy at 298.15 K (Hartree): -388.292619
Enthalpy at 298.15 K (Hartree): -388.291675
Free energy at 298.15 K (Hartree): -388.333986
Heat capacity at 298.15 K (cal/mol K): 35.31
Atomization energy at 0 K (kcal/mol): -2170.406166385
Atomization energy at 298.15 K (kcal/mol): -2185.3741385621
Atomization enthalpy at 298.15 K (kcal/mol): -2198.4150306
Atomization free energy at 298.15 K (kcal/mol): -2014.8937484601