Molecule SMILES: CCC1=CC2(C)OC2C1
Rotational constants A, B, C (GHz): 3.7395, 1.01234, 0.91224
Dipole moment mu (Debye): 1.972
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1388.4443
Zero-point vibrational energy (Hartree): 0.181469
Internal energy at 0 K (Hartree): -387.097669
Internal energy at 298.15 K (Hartree): -387.088531
Enthalpy at 298.15 K (Hartree): -387.087587
Free energy at 298.15 K (Hartree): -387.131561
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -2042.9421457421
Atomization energy at 298.15 K (kcal/mol): -2055.8725961961
Atomization enthalpy at 298.15 K (kcal/mol): -2067.727496224
Atomization free energy at 298.15 K (kcal/mol): -1901.583820821