Molecule SMILES: C1CC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.53465, 2.24321, 1.70393
Dipole moment mu (Debye): 1.6299
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 812.443
Zero-point vibrational energy (Hartree): 0.157324
Internal energy at 0 K (Hartree): -347.824893
Internal energy at 298.15 K (Hartree): -347.818446
Enthalpy at 298.15 K (Hartree): -347.817502
Free energy at 298.15 K (Hartree): -347.855701
Heat capacity at 298.15 K (cal/mol K): 25.57
Atomization energy at 0 K (kcal/mol): -1775.96342162
Atomization energy at 298.15 K (kcal/mol): -1787.9162130521
Atomization enthalpy at 298.15 K (kcal/mol): -1797.992752574
Atomization free energy at 298.15 K (kcal/mol): -1655.1679391201