Molecule SMILES: C1OC2C3CC12CC3
Rotational constants A, B, C (GHz): 3.78024, 2.19175, 2.08034
Dipole moment mu (Debye): 1.8325
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 756.7523
Zero-point vibrational energy (Hartree): 0.156425
Internal energy at 0 K (Hartree): -347.696427
Internal energy at 298.15 K (Hartree): -347.69046
Enthalpy at 298.15 K (Hartree): -347.689515
Free energy at 298.15 K (Hartree): -347.726028
Heat capacity at 298.15 K (cal/mol K): 25.461
Atomization energy at 0 K (kcal/mol): -1695.3498504261
Atomization energy at 298.15 K (kcal/mol): -1707.603846178
Atomization enthalpy at 298.15 K (kcal/mol): -1717.679758191
Atomization free energy at 298.15 K (kcal/mol): -1573.796964563