Molecule SMILES: CC1C2CC2C2OC12
Rotational constants A, B, C (GHz): 3.03837, 2.51358, 1.80254
Dipole moment mu (Debye): 1.8283
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 799.6055
Zero-point vibrational energy (Hartree): 0.155371
Internal energy at 0 K (Hartree): -347.783132
Internal energy at 298.15 K (Hartree): -347.776419
Enthalpy at 298.15 K (Hartree): -347.775475
Free energy at 298.15 K (Hartree): -347.813621
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1749.7580182711
Atomization energy at 298.15 K (kcal/mol): -1761.543892309
Atomization enthalpy at 298.15 K (kcal/mol): -1771.620431831
Atomization free energy at 298.15 K (kcal/mol): -1628.7623604001