Molecule SMILES: OC12CC(C1)CC2
Rotational constants A, B, C (GHz): 4.46944, 2.76362, 2.38599
Dipole moment mu (Debye): 1.3359
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 643.4104
Zero-point vibrational energy (Hartree): 0.150699
Internal energy at 0 K (Hartree): -309.712046
Internal energy at 298.15 K (Hartree): -309.706065
Enthalpy at 298.15 K (Hartree): -309.705121
Free energy at 298.15 K (Hartree): -309.741282
Heat capacity at 298.15 K (cal/mol K): 24.716
Atomization energy at 0 K (kcal/mol): -1608.998964445
Atomization energy at 298.15 K (kcal/mol): -1620.354994818
Atomization enthalpy at 298.15 K (kcal/mol): -1629.839165844
Atomization free energy at 298.15 K (kcal/mol): -1496.344156202