Molecule SMILES: O=C1C=CC2CC=CC12
Rotational constants A, B, C (GHz): 2.99254, 1.69724, 1.22848
Dipole moment mu (Debye): 3.5629
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1004.1653
Zero-point vibrational energy (Hartree): 0.1386
Internal energy at 0 K (Hartree): -384.739829
Internal energy at 298.15 K (Hartree): -384.732901
Enthalpy at 298.15 K (Hartree): -384.731957
Free energy at 298.15 K (Hartree): -384.771381
Heat capacity at 298.15 K (cal/mol K): 27.387
Atomization energy at 0 K (kcal/mol): -1819.07956501
Atomization energy at 298.15 K (kcal/mol): -1829.8425993781
Atomization enthalpy at 298.15 K (kcal/mol): -1839.325515386
Atomization free energy at 298.15 K (kcal/mol): -1702.9947925731