Molecule SMILES: CC1C=CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.01648, 1.42754, 1.13561
Dipole moment mu (Debye): 2.2887
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1117.9002
Zero-point vibrational energy (Hartree): 0.159953
Internal energy at 0 K (Hartree): -423.021209
Internal energy at 298.15 K (Hartree): -423.013009
Enthalpy at 298.15 K (Hartree): -423.012065
Free energy at 298.15 K (Hartree): -423.053883
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1858.6295747531
Atomization energy at 298.15 K (kcal/mol): -1870.3708956521
Atomization enthalpy at 298.15 K (kcal/mol): -1881.0398036701
Atomization free energy at 298.15 K (kcal/mol): -1729.62188197