Molecule SMILES: C1C2CC=CC1C1OC21
Rotational constants A, B, C (GHz): 2.97792, 1.84863, 1.56945
Dipole moment mu (Debye): 1.8635
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 915.572
Zero-point vibrational energy (Hartree): 0.163284
Internal energy at 0 K (Hartree): -385.894236
Internal energy at 298.15 K (Hartree): -385.887841
Enthalpy at 298.15 K (Hartree): -385.886897
Free energy at 298.15 K (Hartree): -385.924544
Heat capacity at 298.15 K (cal/mol K): 27.621
Atomization energy at 0 K (kcal/mol): -1915.628727259
Atomization energy at 298.15 K (kcal/mol): -1928.5033294121
Atomization enthalpy at 298.15 K (kcal/mol): -1939.17223743
Atomization free energy at 298.15 K (kcal/mol): -1785.3923718541