Molecule SMILES: O=CC1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.53491, 1.31204, 1.27784
Dipole moment mu (Debye): 3.5746
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1115.3887
Zero-point vibrational energy (Hartree): 0.160744
Internal energy at 0 K (Hartree): -385.903256
Internal energy at 298.15 K (Hartree): -385.895317
Enthalpy at 298.15 K (Hartree): -385.894373
Free energy at 298.15 K (Hartree): -385.935922
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1921.288858439
Atomization energy at 298.15 K (kcal/mol): -1933.194586696
Atomization enthalpy at 298.15 K (kcal/mol): -1943.863494714
Atomization free energy at 298.15 K (kcal/mol): -1792.5321692561