Molecule SMILES: CCC1C(C)C1C
Rotational constants A, B, C (GHz): 3.46991, 1.89212, 1.55217
Dipole moment mu (Debye): 0.0542
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 931.1995
Zero-point vibrational energy (Hartree): 0.193921
Internal energy at 0 K (Hartree): -274.98231
Internal energy at 298.15 K (Hartree): -274.973411
Enthalpy at 298.15 K (Hartree): -274.972467
Free energy at 298.15 K (Hartree): -275.015306
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1914.582669756
Atomization energy at 298.15 K (kcal/mol): -1927.662467352
Atomization enthalpy at 298.15 K (kcal/mol): -1939.518622398
Atomization free energy at 298.15 K (kcal/mol): -1777.801395481