Molecule SMILES: C1CC2(COC2)C=C1
Rotational constants A, B, C (GHz): 4.68015, 1.55136, 1.43768
Dipole moment mu (Debye): 2.0297
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 926.242
Zero-point vibrational energy (Hartree): 0.155316
Internal energy at 0 K (Hartree): -347.793127
Internal energy at 298.15 K (Hartree): -347.785956
Enthalpy at 298.15 K (Hartree): -347.785012
Free energy at 298.15 K (Hartree): -347.825349
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1756.0299707261
Atomization energy at 298.15 K (kcal/mol): -1767.528445642
Atomization enthalpy at 298.15 K (kcal/mol): -1777.604985164
Atomization free energy at 298.15 K (kcal/mol): -1636.121785952