Molecule SMILES: O=C1C2CC2C2CC12
Rotational constants A, B, C (GHz): 3.07357, 2.5535, 1.70264
Dipole moment mu (Debye): 3.2919
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 782.1326
Zero-point vibrational energy (Hartree): 0.132603
Internal energy at 0 K (Hartree): -346.600269
Internal energy at 298.15 K (Hartree): -346.594096
Enthalpy at 298.15 K (Hartree): -346.593152
Free energy at 298.15 K (Hartree): -346.630359
Heat capacity at 298.15 K (cal/mol K): 25.16
Atomization energy at 0 K (kcal/mol): -1635.3524599181
Atomization energy at 298.15 K (kcal/mol): -1645.700083328
Atomization enthalpy at 298.15 K (kcal/mol): -1654.59063084
Atomization free energy at 298.15 K (kcal/mol): -1527.4773877281