Molecule SMILES: OC12CCC1=CC1OC21
Rotational constants A, B, C (GHz): 2.7808, 1.77128, 1.48951
Dipole moment mu (Debye): 1.7146
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 933.369
Zero-point vibrational energy (Hartree): 0.136401
Internal energy at 0 K (Hartree): -421.777712
Internal energy at 298.15 K (Hartree): -421.770511
Enthalpy at 298.15 K (Hartree): -421.769567
Free energy at 298.15 K (Hartree): -421.808907
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1706.1756356941
Atomization energy at 298.15 K (kcal/mol): -1716.7667325961
Atomization enthalpy at 298.15 K (kcal/mol): -1726.249648604
Atomization free energy at 298.15 K (kcal/mol): -1589.6108188721