Molecule SMILES: CC1=CCOC2CC1C2
Rotational constants A, B, C (GHz): 2.58075, 1.65544, 1.23014
Dipole moment mu (Debye): 1.4296
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1096.9497
Zero-point vibrational energy (Hartree): 0.184273
Internal energy at 0 K (Hartree): -387.078905
Internal energy at 298.15 K (Hartree): -387.070936
Enthalpy at 298.15 K (Hartree): -387.069991
Free energy at 298.15 K (Hartree): -387.110958
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -2031.1675668661
Atomization energy at 298.15 K (kcal/mol): -2044.8315753411
Atomization enthalpy at 298.15 K (kcal/mol): -2056.68584786
Atomization free energy at 298.15 K (kcal/mol): -1888.655252894