Molecule SMILES: C1OC1C12CC(C1)C2
Rotational constants A, B, C (GHz): 4.72176, 1.52278, 1.48709
Dipole moment mu (Debye): 1.6904
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3566
Electronic spatial extent r2 (Bohr^2): 919.7607
Zero-point vibrational energy (Hartree): 0.155069
Internal energy at 0 K (Hartree): -347.72922
Internal energy at 298.15 K (Hartree): -347.722418
Enthalpy at 298.15 K (Hartree): -347.721474
Free energy at 298.15 K (Hartree): -347.760563
Heat capacity at 298.15 K (cal/mol K): 26.606
Atomization energy at 0 K (kcal/mol): -1715.927753063
Atomization energy at 298.15 K (kcal/mol): -1727.6577788
Atomization enthalpy at 298.15 K (kcal/mol): -1737.734318322
Atomization free energy at 298.15 K (kcal/mol): -1595.467987878