Molecule SMILES: O=C1CC2(CC=CC2)O1
Rotational constants A, B, C (GHz): 4.43739, 1.12195, 1.08027
Dipole moment mu (Debye): 4.2648
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1141.6245
Zero-point vibrational energy (Hartree): 0.136641
Internal energy at 0 K (Hartree): -421.871568
Internal energy at 298.15 K (Hartree): -421.864156
Enthalpy at 298.15 K (Hartree): -421.863212
Free energy at 298.15 K (Hartree): -421.903797
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1765.0711203981
Atomization energy at 298.15 K (kcal/mol): -1775.529812901
Atomization enthalpy at 298.15 K (kcal/mol): -1785.012728909
Atomization free energy at 298.15 K (kcal/mol): -1649.155147882