Molecule SMILES: CC1CC2(C)CC2(C)C1
Rotational constants A, B, C (GHz): 2.42614, 1.41264, 1.12184
Dipole moment mu (Debye): 0.2303
Isotropic polarizability alpha (Bohr^3): 92.43
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1261.1367
Zero-point vibrational energy (Hartree): 0.228985
Internal energy at 0 K (Hartree): -352.375319
Internal energy at 298.15 K (Hartree): -352.36557
Enthalpy at 298.15 K (Hartree): -352.364626
Free energy at 298.15 K (Hartree): -352.408937
Heat capacity at 298.15 K (cal/mol K): 38.575
Atomization energy at 0 K (kcal/mol): -2353.160632527
Atomization energy at 298.15 K (kcal/mol): -2369.2625134671
Atomization enthalpy at 298.15 K (kcal/mol): -2383.489397515
Atomization free energy at 298.15 K (kcal/mol): -2185.144470268