Molecule SMILES: CC1C2C1C(C)CC2C
Rotational constants A, B, C (GHz): 1.93937, 1.57161, 1.14999
Dipole moment mu (Debye): 0.0628
Isotropic polarizability alpha (Bohr^3): 91.91
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1261.5398
Zero-point vibrational energy (Hartree): 0.229847
Internal energy at 0 K (Hartree): -352.367678
Internal energy at 298.15 K (Hartree): -352.357987
Enthalpy at 298.15 K (Hartree): -352.357043
Free energy at 298.15 K (Hartree): -352.401908
Heat capacity at 298.15 K (cal/mol K): 37.623
Atomization energy at 0 K (kcal/mol): -2348.3658362581
Atomization energy at 298.15 K (kcal/mol): -2364.5041127201
Atomization enthalpy at 298.15 K (kcal/mol): -2378.730996768
Atomization free energy at 298.15 K (kcal/mol): -2180.733709507