Molecule SMILES: O=C1CC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.64288, 1.38347, 1.16452
Dipole moment mu (Debye): 4.6583
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1053.8525
Zero-point vibrational energy (Hartree): 0.13872
Internal energy at 0 K (Hartree): -421.890622
Internal energy at 298.15 K (Hartree): -421.883643
Enthalpy at 298.15 K (Hartree): -421.882699
Free energy at 298.15 K (Hartree): -421.922528
Heat capacity at 298.15 K (cal/mol K): 27.224
Atomization energy at 0 K (kcal/mol): -1777.0276768841
Atomization energy at 298.15 K (kcal/mol): -1787.758080784
Atomization enthalpy at 298.15 K (kcal/mol): -1797.240996792
Atomization free energy at 298.15 K (kcal/mol): -1660.909018961