Molecule SMILES: CC1=C(C)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.04787, 1.49621, 1.13947
Dipole moment mu (Debye): 2.2304
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1114.1209
Zero-point vibrational energy (Hartree): 0.158351
Internal energy at 0 K (Hartree): -385.825418
Internal energy at 298.15 K (Hartree): -385.817398
Enthalpy at 298.15 K (Hartree): -385.816454
Free energy at 298.15 K (Hartree): -385.85766
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1872.4448128971
Atomization energy at 298.15 K (kcal/mol): -1884.2997129251
Atomization enthalpy at 298.15 K (kcal/mol): -1894.968620943
Atomization free energy at 298.15 K (kcal/mol): -1743.4220598981