Molecule SMILES: OC1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.45458, 2.15288, 1.7662
Dipole moment mu (Debye): 1.6766
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 808.8486
Zero-point vibrational energy (Hartree): 0.156521
Internal energy at 0 K (Hartree): -347.796065
Internal energy at 298.15 K (Hartree): -347.78948
Enthalpy at 298.15 K (Hartree): -347.788536
Free energy at 298.15 K (Hartree): -347.826324
Heat capacity at 298.15 K (cal/mol K): 27.23
Atomization energy at 0 K (kcal/mol): -1757.873592168
Atomization energy at 298.15 K (kcal/mol): -1769.739787358
Atomization enthalpy at 298.15 K (kcal/mol): -1779.81632688
Atomization free energy at 298.15 K (kcal/mol): -1636.7336072271