Molecule SMILES: CC1C2CC1C1CC21
Rotational constants A, B, C (GHz): 3.96671, 1.92233, 1.776
Dipole moment mu (Debye): 0.1042
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.1012
HOMO-LUMO gap (Hartree): 0.3488
Electronic spatial extent r2 (Bohr^2): 854.9411
Zero-point vibrational energy (Hartree): 0.179978
Internal energy at 0 K (Hartree): -311.829298
Internal energy at 298.15 K (Hartree): -311.822722
Enthalpy at 298.15 K (Hartree): -311.821778
Free energy at 298.15 K (Hartree): -311.859449
Heat capacity at 298.15 K (cal/mol K): 27.966
Atomization energy at 0 K (kcal/mol): -1915.060831614
Atomization energy at 298.15 K (kcal/mol): -1928.7104073821
Atomization enthalpy at 298.15 K (kcal/mol): -1939.972938914
Atomization free energy at 298.15 K (kcal/mol): -1780.738137601