Molecule SMILES: OC12CCC1C=CC2
Rotational constants A, B, C (GHz): 2.91228, 2.39924, 1.76361
Dipole moment mu (Debye): 1.3064
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 817.74
Zero-point vibrational energy (Hartree): 0.154838
Internal energy at 0 K (Hartree): -347.804444
Internal energy at 298.15 K (Hartree): -347.797336
Enthalpy at 298.15 K (Hartree): -347.796392
Free energy at 298.15 K (Hartree): -347.835627
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1763.131490079
Atomization energy at 298.15 K (kcal/mol): -1774.669498062
Atomization enthalpy at 298.15 K (kcal/mol): -1784.746037584
Atomization free energy at 298.15 K (kcal/mol): -1642.571323454