Molecule SMILES: O=C1C=CC=CC2CC12
Rotational constants A, B, C (GHz): 2.44989, 1.80341, 1.18374
Dipole moment mu (Debye): 3.6878
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1039.571
Zero-point vibrational energy (Hartree): 0.138463
Internal energy at 0 K (Hartree): -384.711171
Internal energy at 298.15 K (Hartree): -384.703932
Enthalpy at 298.15 K (Hartree): -384.702987
Free energy at 298.15 K (Hartree): -384.742953
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1801.096412088
Atomization energy at 298.15 K (kcal/mol): -1811.664291157
Atomization enthalpy at 298.15 K (kcal/mol): -1821.146579656
Atomization free energy at 298.15 K (kcal/mol): -1685.155966721