Molecule SMILES: O=C1C=CC2CC12
Rotational constants A, B, C (GHz): 4.99773, 2.98097, 2.11857
Dipole moment mu (Debye): 3.6194
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 608.0564
Zero-point vibrational energy (Hartree): 0.103572
Internal energy at 0 K (Hartree): -307.33553
Internal energy at 298.15 K (Hartree): -307.330163
Enthalpy at 298.15 K (Hartree): -307.329219
Free energy at 298.15 K (Hartree): -307.364476
Heat capacity at 298.15 K (cal/mol K): 21.02
Atomization energy at 0 K (kcal/mol): -1373.417025629
Atomization energy at 298.15 K (kcal/mol): -1381.604135552
Atomization enthalpy at 298.15 K (kcal/mol): -1388.716322558
Atomization free energy at 298.15 K (kcal/mol): -1287.32216332