Molecule SMILES: CC1=C(C)C2OC2(C)C1
Rotational constants A, B, C (GHz): 2.71261, 1.36412, 1.02828
Dipole moment mu (Debye): 1.8669
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1253.4999
Zero-point vibrational energy (Hartree): 0.180529
Internal energy at 0 K (Hartree): -387.104883
Internal energy at 298.15 K (Hartree): -387.095406
Enthalpy at 298.15 K (Hartree): -387.094462
Free energy at 298.15 K (Hartree): -387.138553
Heat capacity at 298.15 K (cal/mol K): 35.875
Atomization energy at 0 K (kcal/mol): -2047.468995668
Atomization energy at 298.15 K (kcal/mol): -2060.1867205711
Atomization enthalpy at 298.15 K (kcal/mol): -2072.041620599
Atomization free energy at 298.15 K (kcal/mol): -1905.9713637491