Molecule SMILES: CCC1(C)OC2CC12C
Rotational constants A, B, C (GHz): 2.51336, 1.34456, 1.20512
Dipole moment mu (Debye): 1.6568
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1213.2178
Zero-point vibrational energy (Hartree): 0.20365
Internal energy at 0 K (Hartree): -388.265619
Internal energy at 298.15 K (Hartree): -388.255822
Enthalpy at 298.15 K (Hartree): -388.254878
Free energy at 298.15 K (Hartree): -388.299516
Heat capacity at 298.15 K (cal/mol K): 37.981
Atomization energy at 0 K (kcal/mol): -2147.9896623781
Atomization energy at 298.15 K (kcal/mol): -2162.2836898891
Atomization enthalpy at 298.15 K (kcal/mol): -2175.324581927
Atomization free energy at 298.15 K (kcal/mol): -1993.26351323