Molecule SMILES: CC12C3C1C1=CC3OC21
Rotational constants A, B, C (GHz): 3.40195, 1.93909, 1.78947
Dipole moment mu (Debye): 1.5564
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.1066
Electronic spatial extent r2 (Bohr^2): 837.2883
Zero-point vibrational energy (Hartree): 0.134397
Internal energy at 0 K (Hartree): -384.515057
Internal energy at 298.15 K (Hartree): -384.507943
Enthalpy at 298.15 K (Hartree): -384.506999
Free energy at 298.15 K (Hartree): -384.546083
Heat capacity at 298.15 K (cal/mol K): 28.855
Atomization energy at 0 K (kcal/mol): -1678.0331120621
Atomization energy at 298.15 K (kcal/mol): -1688.6794297561
Atomization enthalpy at 298.15 K (kcal/mol): -1698.162345764
Atomization free energy at 298.15 K (kcal/mol): -1561.6182698911