Molecule SMILES: C1CC1C1C2CCC12
Rotational constants A, B, C (GHz): 4.60553, 1.34765, 1.3158
Dipole moment mu (Debye): 0.2193
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1042.3457
Zero-point vibrational energy (Hartree): 0.178701
Internal energy at 0 K (Hartree): -311.822176
Internal energy at 298.15 K (Hartree): -311.814828
Enthalpy at 298.15 K (Hartree): -311.813884
Free energy at 298.15 K (Hartree): -311.854119
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1910.591712516
Atomization energy at 298.15 K (kcal/mol): -1923.756851336
Atomization enthalpy at 298.15 K (kcal/mol): -1935.019382868
Atomization free energy at 298.15 K (kcal/mol): -1777.3935146311