Molecule SMILES: CC1(C)C2CCCC12
Rotational constants A, B, C (GHz): 3.4473, 1.62839, 1.61414
Dipole moment mu (Debye): 0.1494
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 973.943
Zero-point vibrational energy (Hartree): 0.201525
Internal energy at 0 K (Hartree): -313.080648
Internal energy at 298.15 K (Hartree): -313.072295
Enthalpy at 298.15 K (Hartree): -313.07135
Free energy at 298.15 K (Hartree): -313.112845
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -2072.44259885
Atomization energy at 298.15 K (kcal/mol): -2086.7541966131
Atomization enthalpy at 298.15 K (kcal/mol): -2099.202092646
Atomization free energy at 298.15 K (kcal/mol): -1926.032826479